ethyl 2-(carbamothioylmethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 281536
• Molecular Formular: C8H10N2O2S2
• Molecular Mass: 230.3072
• Monoisotopic Mass: 230.01836957
• SMILES: c1(nc(sc1)CC(=S)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CC(=S)N
• InChI: InChI=1S/C8H10N2O2S2/c1-2-12-8(11)5-4-14-7(10-5)3-6(9)13/h4H,2-3H2,1H3,(H2,9,13)
• InChIKey: LOYDSXHILZRQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(carbamothioylmethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(carbamothioylmethyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(2-amino-2-thioxoethyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD13196343
• PubChem SID: 180667067
• PubChem CID: 45792662

CALCULATED PROPERTIES

• Acid pKa: 12.357364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2763215
• LogD (pH = 7.4): 1.2763262
• Log P: 1.276394
• Molar Refractivity: 58.2662 cm^3
• Polarizability: 22.681442 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.078

Product Information

• Purity: 95%