2-{[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino}acetic acid

• ChemBase ID: 35618
• Molecular Formular: C13H18N2O2S2
• Molecular Mass: 298.42422
• Monoisotopic Mass: 298.08096983
• SMILES: C(=S)(N(Cc1sccc1)C1CCCC1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(C1CCCC1)Cc1cccs1
• InChI: InChI=1S/C13H18N2O2S2/c16-12(17)8-14-13(18)15(10-4-1-2-5-10)9-11-6-3-7-19-11/h3,6-7,10H,1-2,4-5,8-9H2,(H,14,18)(H,16,17)
• InChIKey: HLORTXJRSBKZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino}acetic acid
• IUPAC Traditional name: {[cyclopentyl(thiophen-2-ylmethyl)carbamothioyl]amino}acetic acid
• Synonyms: ({[Cyclopentyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid

Database IDs

• MDL Number: MFCD03450471
• PubChem SID: 160998925
• PubChem CID: 773746

CALCULATED PROPERTIES

• Acid pKa: 4.7219486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8228545
• LogD (pH = 7.4): 0.0453427
• Log P: 2.6671035
• Molar Refractivity: 79.8239 cm^3
• Polarizability: 31.05968 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false