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Home> Hot Product Listed 1   > 1-(4-fluorophenyl)-3-phenylthiourea
50700-72-6 structure

1-(4-fluorophenyl)-3-phenylthiourea

Iupac Name:[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
CAS No.:50700-72-6
Molecular Weight:637.744
Molecular Formula:C5H6F6S (isomer)
Names and Identifiers
Synonyms

[(4-fluorophenyl)amino](phenylamino)methane-1-thione 1-(4-fluoro-phenyl)-3-phenyl-thiourea 1-phenyl-3-(4-fluorophenyl)thiourea aba-7849423 AC1LEYJH AC1Q7EK2 AKOS000567140 BAS 00171216 DTXSID20351248 HMS1538F18 MOLPORT-000-874-335 N-(4-fluorophenyl)-N'-phenylthiourea NCGC00174326-01 nsc 191412 nsc191412 nsc-191412 SCHEMBL10710275 ST024193 thiourea, N-(4-fluorophenyl)-N'-phenyl- TIMTEC1_001536 ZINC5593348 zx-ah005349

Inchi
InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
InChkey
VEPSYABRBFXYIB-PWXDFCLTSA-M
Canonical Smiles
CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]
Isomers Smiles
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5(
[C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]
Properties
Density
1.96
Melting Point
227-229 °C
Boiling Point
260.3°C at 760 mmHg
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:637.744g/mol
  • Molecular Formula:C5H6F6S
  • Compound Is Canonicalized:True
  • Exact Mass:636.35
  • Monoisotopic Mass:636.35
  • Complexity:958
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:55.8A^2
  • Heavy Atom Count:41
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/OAAAEAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDAAAAAHgAAAAAADzzhgAYCCAMABAAI AACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgA AA==
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