N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide

• ChemBase ID: 3022
• Molecular Formular: C13H14N2O3S3
• Molecular Mass: 342.45686
• Monoisotopic Mass: 342.01665532
• SMILES: S(=O)(=O)(N)c1ccc(cc1)NC(=S)OCCc1ccsc1
• Canonical SMILES: S=C(Nc1ccc(cc1)S(=O)(=O)N)OCCc1cscc1
• InChI: InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
• InChIKey: NXMUSVRWCFYOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide
• IUPAC Traditional name: N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide
• Synonyms: (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester

Database IDs

• PubChem SID: 160966469; 46508020
• PubChem CID: 17754181

CALCULATED PROPERTIES

ALOGPS 2.1

• LOG S: -4.83
• Solubility (Water): 5.12e-03 g/l
• Log P: 3.22

JChem

• Molar Refractivity: 89.1668 cm^3
• Polarizability: 34.668777 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.160123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1197155
• LogD (pH = 7.4): 3.119044
• Log P: 3.119724

DETAILS

DrugBank - DB03333

Drug information: experimental