ethyl 2-(carbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 230604
• Molecular Formular: C12H16N2O2S2
• Molecular Mass: 284.39764
• Monoisotopic Mass: 284.06531976
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=S)N
• Canonical SMILES: CCOC(=O)c1c(NC(=S)N)sc2c1CCCC2
• InChI: InChI=1S/C12H16N2O2S2/c1-2-16-11(15)9-7-5-3-4-6-8(7)18-10(9)14-12(13)17/h2-6H2,1H3,(H3,13,14,17)
• InChIKey: QIZMMLSECPIAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(carbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(carbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: 2-Thioureido-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 105544-62-5
• MDL Number: MFCD02140142
• PubChem SID: 164286514
• PubChem CID: 748421

CALCULATED PROPERTIES

• Acid pKa: 9.101809
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.3085933
• LogD (pH = 7.4): 4.300582
• Log P: 4.3086967
• Molar Refractivity: 78.0485 cm^3
• Polarizability: 29.305391 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.11

Product Information

• Purity: 95%