[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea

• ChemBase ID: 74555
• Molecular Formular: C10H8N4O2S2
• Molecular Mass: 280.32612
• Monoisotopic Mass: 280.00886752
• SMILES: n1c(NC(=S)N)scc1c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=S)Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O2S2/c11-9(17)13-10-12-8(5-18-10)6-1-3-7(4-2-6)14(15)16/h1-5H,(H3,11,12,13,17)
• InChIKey: HTPVNJFYYFCVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiourea
• IUPAC Traditional name: 4-(4-nitrophenyl)-1,3-thiazol-2-ylthiourea
• Synonyms: Amino{[4-(4-nitrophenyl)thiazol-2yl)]amino}methane-1-thione; 1-[4-(4-Nitrophenyl)thiazol-2-yl]thiourea

Database IDs

• CAS Number: 14015-63-5
• MDL Number: MFCD00245765
• PubChem SID: 162039474
• PubChem CID: 2737659

CALCULATED PROPERTIES

• Acid pKa: 10.965616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0833793
• LogD (pH = 7.4): 3.0832694
• Log P: 3.0833828
• Molar Refractivity: 74.3592 cm^3
• Polarizability: 28.47561 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic