1-[4-(cyanosulfanyl)-5-nitropyrimidin-2-yl]-1H-1,3-benzodiazole-6-carbonitrile

• ChemBase ID: 180171
• Molecular Formular: C13H5N7O2S
• Molecular Mass: 323.2895
• Monoisotopic Mass: 323.02254344
• SMILES: n1(c2nc(c([N+](=O)[O-])cn2)SC#N)cnc2c1cc(C#N)cc2
• Canonical SMILES: N#CSc1nc(ncc1[N+](=O)[O-])n1cnc2c1cc(C#N)cc2
• InChI: InChI=1S/C13H5N7O2S/c14-4-8-1-2-9-10(3-8)19(7-17-9)13-16-5-11(20(21)22)12(18-13)23-6-15/h1-3,5,7H
• InChIKey: BKINTJAXGLIKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyanosulfanyl)-5-nitropyrimidin-2-yl]-1H-1,3-benzodiazole-6-carbonitrile
• IUPAC Traditional name: 3-[4-(cyanosulfanyl)-5-nitropyrimidin-2-yl]-1,3-benzodiazole-5-carbonitrile
• Synonyms: 3-(5-Nitro-4-thiocyanato-pyrimidin-2-yl)-3H-benzoimidazole-5-carbonitrile

Database IDs

• CAS Number: 1018978-50-1
• PubChem SID: 164236081
• PubChem CID: 53389590

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9998353
• LogD (pH = 7.4): 2.0703104
• Log P: 2.0713
• Molar Refractivity: 93.7976 cm^3
• Polarizability: 31.003004 Å^3
• Polar Surface Area: 137.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true