3D Mol Similar

MOLPORT-020-152-909

Iupac Name：zinc;N,N-dibenzylcarbamodithioate

CAS No.：14726-36-4

Molecular Weight：610.188

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1. Names and Identifiers

1.1 Name: MOLPORT-020-152-909
1.2 Synonyms: MCULE-3523163292 n-[(3,4-difluorophenyl)methyl]-n-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide Z1096226566

1.3 CAS No.: 14726-36-4

1.4 CID: 84610

1.5 Molecular Formula: C₁₉H₁₄F₂N₂O₂S (isomer)

1.6 Inchi: InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/q;;+2/p-2

1.7 InChkey: AUMBZPPBWALQRO-UHFFFAOYSA-L

1.8 Canonical Smiles: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2]

1.9 Isomers Smiles: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2]

2. Properties

3.1 Melting point: 183-188℃

3.1 Vapour pressure: 7.06E-07mmHg at 25°C

3.1 Precise Quality: 608.04300

3.1 PSA: 121.26000

3.1 logP: 8.33990

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：610.188g/mol
Molecular Formula：C_₁₉H_₁₄F_₂N_₂O_₂S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：608.042675
Monoisotopic Mass：608.042675
Complexity：230
Rotatable Bond Count：8
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：72.7
Heavy Atom Count：37
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：3

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