ethyl 2-(carbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 233404
• Molecular Formular: C10H14N2O2S2
• Molecular Mass: 258.36036
• Monoisotopic Mass: 258.0496697
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=S)N
• Canonical SMILES: CCOC(=O)c1c(NC(=S)N)sc(c1C)C
• InChI: InChI=1S/C10H14N2O2S2/c1-4-14-9(13)7-5(2)6(3)16-8(7)12-10(11)15/h4H2,1-3H3,(H3,11,12,15)
• InChIKey: JPMAPBMOMXAGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(carbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(carbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
• Synonyms: ethyl 2-[(aminocarbonothioyl)amino]-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02103073
• PubChem SID: 164289314
• PubChem CID: 777992

CALCULATED PROPERTIES

• Acid pKa: 9.110401
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.883184
• LogD (pH = 7.4): 3.875328
• Log P: 3.8832853
• Molar Refractivity: 70.7257 cm^3
• Polarizability: 26.355278 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%