Carbamothioic acid, (4-methyl-2-nitrophenyl)-, S-(phenylmethyl) ester
Basic information
- CAS
195140-23-9- Standard SMILES
Cc1ccc(NC(=O)SCc2ccccc2)c([N+](=O)[O-])c1- InChIKey
UISNSONREJUYCC-UHFFFAOYSA-N- Molecular formula
- C15H14N2O3S
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.07251349
Names & identifiers
- Preferred name
- Carbamothioic acid, (4-methyl-2-nitrophenyl)-, S-(phenylmethyl) ester
- IUPAC
- S-benzyl N-(4-methyl-2-nitrophenyl)carbamothioate
- English name
- S-Benzyl N-(4-methyl-2-nitrophenyl)thiocarbamate
- Molecular formula
- C15H14N2O3S
- Molecular weight
- 302.35
Names & synonyms
195140-23-9Carbamothioic acid, (4-methyl-2-nitrophenyl)-, S-(phenylmethyl) esterRefChem:332876NSC216574S-BENZYL N-(4-METHYL-2-NITROPHENYL)THIOCARBAMATEDTXSID501158017AKOS024339275NSC-216574S-Benzyl (4-methyl-2-nitrophenyl)carbamothioate
Database identifiers
- CAS
195140-23-9- PubChem CID
- 311342
- DTXSID
DTXSID501158017
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Density
- 1.342 · 1.342±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.499 · 10.499±0.70(predicted)
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Related reactions
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Compound notes
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