[(E)-[1-(thiophen-2-yl)ethylidene]amino]thiourea

• ChemBase ID: 54817
• Molecular Formular: C7H9N3S2
• Molecular Mass: 199.29646
• Monoisotopic Mass: 199.0237893
• SMILES: s1c(/C(=N/NC(=S)N)/C)ccc1
• Canonical SMILES: NC(=S)N/N=C(/c1cccs1)\C
• InChI: InChI=1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5+
• InChIKey: PJVHAJJEMJNPHN-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[1-(thiophen-2-yl)ethylidene]amino]thiourea
• IUPAC Traditional name: (E)-[1-(thiophen-2-yl)ethylidene]aminothiourea
• Synonyms: 1-(2-Thienyl)ethanone thiosemicarbazone

Database IDs

• CAS Number: 5351-71-3
• MDL Number: MFCD00829187
• PubChem SID: 162059580
• PubChem CID: 5929944

CALCULATED PROPERTIES

• Acid pKa: 11.652927
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4232874
• LogD (pH = 7.4): 1.4233047
• Log P: 1.4233109
• Molar Refractivity: 54.9413 cm^3
• Polarizability: 20.940804 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false