[(furan-2-ylmethylidene)amino]thiourea

• ChemBase ID: 81452
• Molecular Formular: C6H7N3OS
• Molecular Mass: 169.20428
• Monoisotopic Mass: 169.03098286
• SMILES: N(=C\c1ccco1)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1ccco1
• InChI: InChI=1S/C6H7N3OS/c7-6(11)9-8-4-5-2-1-3-10-5/h1-4H,(H3,7,9,11)
• InChIKey: ZLHKUOXVUSHCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(furan-2-ylmethylidene)amino]thiourea
• IUPAC Traditional name: (furan-2-ylmethylidene)aminothiourea
• Synonyms: 2-(2-furylmethylidene)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00020972
• PubChem SID: 162068571
• PubChem CID: 6436744

CALCULATED PROPERTIES

• Acid pKa: 11.659391
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.72552675
• LogD (pH = 7.4): 0.7255252
• Log P: 0.725531
• Molar Refractivity: 46.6235 cm^3
• Polarizability: 17.316706 Å^3
• Polar Surface Area: 63.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true