methyl 5-(dimethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate

• ChemBase ID: 27660
• Molecular Formular: C11H12N2O3S2
• Molecular Mass: 284.35458
• Monoisotopic Mass: 284.02893425
• SMILES: c1(c(c(c(s1)N=C=S)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C11H12N2O3S2/c1-6-7(11(15)16-4)9(12-5-17)18-8(6)10(14)13(2)3/h1-4H3
• InChIKey: PKVLGNWQCYOOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(dimethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-(dimethylcarbamoyl)-2-isothiocyanato-4-methylthiophene-3-carboxylate
• Synonyms: Methyl 5-[(dimethylamino)carbonyl]-2-isothiocyanato-4-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03900493
• PubChem SID: 160990967
• PubChem CID: 17370744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8888392
• LogD (pH = 7.4): 2.8888392
• Log P: 2.8888392
• Molar Refractivity: 75.109 cm^3
• Polarizability: 27.501526 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false