[sulfanyl(carbonothioyl)](thiophen-2-ylmethyl)amine

• ChemBase ID: 85461
• Molecular Formular: C6H7NS3
• Molecular Mass: 189.32148
• Monoisotopic Mass: 188.97406223
• SMILES: s1c(ccc1)CNC(=S)S
• Canonical SMILES: SC(=S)NCc1cccs1
• InChI: InChI=1S/C6H7NS3/c8-6(9)7-4-5-2-1-3-10-5/h1-3H,4H2,(H2,7,8,9)
• InChIKey: LBJBKHJGVXDIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [sulfanyl(carbonothioyl)](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [sulfanyl(carbonothioyl)](thiophen-2-ylmethyl)amine
• Synonyms: N-(2-thienylmethyl)carbamodithioic acid

Database IDs

• MDL Number: MFCD00175888
• PubChem SID: 162072577
• PubChem CID: 2795389

CALCULATED PROPERTIES

• Acid pKa: 2.0275998
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.5664247
• LogD (pH = 7.4): 1.5645654
• Log P: 2.7075233
• Molar Refractivity: 52.1243 cm^3
• Polarizability: 20.315542 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true