[(E)-(thiophen-2-ylmethylidene)amino]thiourea

• ChemBase ID: 86528
• Molecular Formular: C6H7N3S2
• Molecular Mass: 185.26988
• Monoisotopic Mass: 185.00813924
• SMILES: N(=C\c1cccs1)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1cccs1
• InChI: InChI=1S/C6H7N3S2/c7-6(10)9-8-4-5-2-1-3-11-5/h1-4H,(H3,7,9,10)
• InChIKey: YNTKURSKMLATKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(thiophen-2-ylmethylidene)amino]thiourea; [(thiophen-2-ylmethylidene)amino]thiourea
• IUPAC Traditional name: (E)-(thiophen-2-ylmethylidene)aminothiourea; (thiophen-2-ylmethylidene)aminothiourea
• Synonyms: [(thiophen-2-ylmethylidene)amino]thiourea; 2-(2-thienylmethylidene)hydrazine-1-carbothioamide

Database IDs

• CAS Number: 5351-91-7
• MDL Number: MFCD00173810
• PubChem SID: 162073644
• PubChem CID: 6861431

CALCULATED PROPERTIES

• Acid pKa: 11.687518
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.578131
• LogD (pH = 7.4): 1.578163
• Log P: 1.5781658
• Molar Refractivity: 51.1225 cm^3
• Polarizability: 19.102642 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%