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Home> Encyclopedia >   /  Rubber Auxiliary Agents  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Others  /  Other Organic Chemicals
RYRUDAGVZPYCLN-UHFFFAOYSA-N structure
RYRUDAGVZPYCLN-UHFFFAOYSA-N structure

RYRUDAGVZPYCLN-UHFFFAOYSA-N

Iupac Name:thiourea
CAS No.:62-56-6
Molecular Weight:76.117
1. Names and Identifiers
1.1 Name
RYRUDAGVZPYCLN-UHFFFAOYSA-N
1.2 Synonyms

7-Quinolinecarboxylic acid, 8-amino-

1.3 CAS No.
62-56-6
1.4 CID
2723790
1.5 Molecular Formula
C18H22N4O5S (isomer)
1.6 Inchi
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
1.7 InChkey
UMGDCJDMYOKAJW-UHFFFAOYSA-N
1.8 Canonical Smiles
C(=S)(N)N
1.9 Isomers Smiles
C(=S)(N)N
2. 3D Conformer
3. Properties
3.1 Melting Point
171-175℃
3.2 Boiling Point
377.5±35.0 °C(Predicted)
3.3 Refractive Index
1.637 (30 C)
4. Safety and Handling
4.1 Risk Statements
R22;R40;R51/53;R63
4.2 Safety Statements
S36/37;S61
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 2877/2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:76.117g/mol
  • Molecular Formula:C18H22N4O5S
  • Compound Is Canonicalized:True
  • Exact Mass:76.01
  • Monoisotopic Mass:76.01
  • Complexity:29
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:84.1A^2
  • Heavy Atom Count:4
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYADAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQQAAAAAAAAAAABAABAAAAE AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • I really want to know how this reaction works: S C ( N H X 2 ) X 2 + 2 N H X 3 ⟶ C H X 2 N X 2 + 2 N H X 4 X + + S X 2 − ( S = C ( N H X 2 ) X 2 + 2 N H X 3 ⟶ H X 2 C = N = N + S ( N H X 4 ) X 2 ) " style="text-align: center; position: relative;" tabindex="0" id="Ma...
  • I was going through a list of monodentate ligands, and I came across examples like H X 2 O H X 2 O (which has 2 lone pairs), B r X ? B r X ? , I X ? I X ? (both of them have more than one lone pair). Similarly, thiourea has 4 lone pairs in all (2 from nitrogen and sulphur each). When I searched abo...
  • I'm using GAMESS to run a geometry optimization on a thiourea molecule, using PM6. However, the output file keeps displaying the error message, "NO FORCE FIELD, SCF DOES NOT CONVERGE." Is there an error in my input code? $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=100 MULT=1 COORD=UNIQUE NOSYM=1 $ END...
  • ZnS films were deposited onto glass substrates by the chemical bath technique at temperatures from 60 to 90°C. Zinc chloride, potassium hydroxide, ammonium nitrate, and thiourea were used as chemical components. According to the species distribution diagrams, the concentration of the chemical c...
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