N-(carbamothioylmethyl)benzamide

• ChemBase ID: 252565
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C(=O)(NCC(=S)N)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC(=S)N
• InChI: InChI=1S/C9H10N2OS/c10-8(13)6-11-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,12)
• InChIKey: JGQSPWXCUZDDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylmethyl)benzamide
• IUPAC Traditional name: N-(carbamothioylmethyl)benzamide
• Synonyms: N-(2-amino-2-thioxoethyl)benzamide

Database IDs

• CAS Number: 55443-42-0
• MDL Number: MFCD00022176
• PubChem SID: 164308475
• PubChem CID: 3500543

CALCULATED PROPERTIES

• Acid pKa: 11.95773
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.60832214
• LogD (pH = 7.4): 0.6083328
• Log P: 0.60847247
• Molar Refractivity: 55.9308 cm^3
• Polarizability: 21.411427 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%