[(thiophen-3-ylmethylidene)amino]thiourea

• ChemBase ID: 74606
• Molecular Formular: C6H7N3S2
• Molecular Mass: 185.26988
• Monoisotopic Mass: 185.00813924
• SMILES: N(=C\c1cscc1)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1cscc1
• InChI: InChI=1S/C6H7N3S2/c7-6(10)9-8-3-5-1-2-11-4-5/h1-4H,(H3,7,9,10)
• InChIKey: ZSSANNLIWCSLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(thiophen-3-ylmethylidene)amino]thiourea
• IUPAC Traditional name: (thiophen-3-ylmethylidene)aminothiourea
• Synonyms: amino{[1-aza-2-(3-thienyl)vinyl]amino}methane-1-thione

Database IDs

• MDL Number: MFCD00955171
• PubChem SID: 162039525
• PubChem CID: 9579136

CALCULATED PROPERTIES

• Acid pKa: 11.70706
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4455192
• LogD (pH = 7.4): 1.4457194
• Log P: 1.4457263
• Molar Refractivity: 51.3384 cm^3
• Polarizability: 19.098522 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true