5-[(thiophen-2-ylmethyl)amino]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 12969
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12c(ccc(c1)NCc1sccc1)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)NCc1cccs1
• InChI: InChI=1S/C12H11N3OS/c16-12-14-10-4-3-8(6-11(10)15-12)13-7-9-2-1-5-17-9/h1-6,13H,7H2,(H2,14,15,16)
• InChIKey: IMRKTPVKHSGJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(thiophen-2-ylmethyl)amino]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(thiophen-2-ylmethyl)amino]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-[(Thiophen-2-ylmethyl)-amino]-1,3-dihydro-benzoimidazol-2-one

Database IDs

• CAS Number: 384858-25-7
• MDL Number: MFCD01836806
• PubChem SID: 160976276
• PubChem CID: 566478

CALCULATED PROPERTIES

• Acid pKa: 12.904899
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2536879
• LogD (pH = 7.4): 2.2555172
• Log P: 2.255542
• Molar Refractivity: 71.6911 cm^3
• Polarizability: 25.001055 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false