methyl 4-(carbamothioylamino)benzoate

• ChemBase ID: 124149
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: C(=S)(Nc1ccc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C9H10N2O2S/c1-13-8(12)6-2-4-7(5-3-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)
• InChIKey: GAHXSPNZIVGQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(carbamothioylamino)benzoate
• IUPAC Traditional name: methyl 4-(carbamothioylamino)benzoate
• Synonyms: methyl 4-thioureidobenzoate

Database IDs

• PubChem SID: 162218502
• PubChem CID: 726315

CALCULATED PROPERTIES

• Acid pKa: 9.482639
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7707139
• LogD (pH = 7.4): 1.7673602
• Log P: 1.7707572
• Molar Refractivity: 59.6139 cm^3
• Polarizability: 22.290651 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true