Thiocarbanidin
[CAS# 92-97-7]

Identification

• Name: Thiocarbanidin
• Synonyms: 1-(4-Isobutoxyphenyl)-3-[4-(2-Pyridyl)Phenyl]Thiourea; N,N'-Bis(1,1'-Biphenyl-4-Yl)Thiourea; Thioban
• Molecular Formula: C₂₂H₂₃N₃OS
• Molecular Weight: 377.50
• CAS Registry Number: 92-97-7
• SMILES: C2=C(C1=CC=CC=N1)C=CC(=C2)NC(NC3=CC=C(OCC(C)C)C=C3)=S
• InChI: 1S/C22H23N3OS/c1-16(2)15-26-20-12-10-19(11-13-20)25-22(27)24-18-8-6-17(7-9-18)21-5-3-4-14-23-21/h3-14,16H,15H2,1-2H3,(H2,24,25,27)
• InChIKey: WBZHNJKKIOZEEE-UHFFFAOYSA-N

Properties

• Density: 1.217g/cm³ (Cal.)
• Boiling point: 523.363°C at 760 mmHg (Cal.)
• Flash point: 270.321°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370