1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C30H31F3N6O2S — CID 90404147

About 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 90404147) has the molecular formula C30H31F3N6O2S and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 90404147
• Molecular Formula: C30H31F3N6O2S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.22
• IUPAC Name: 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CC(C)c1ccccc1NC(=S)NC(=O)NCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C30H31F3N6O2S/c1-20(2)25-11-3-4-12-26(25)36-29(42)37-28(40)34-17-6-5-8-21-9-7-10-22(18-21)27-35-19-39(38-27)23-13-15-24(16-14-23)41-30(31,32)33/h3-4,7,9-16,18-20H,5-6,8,17H2,1-2H3,(H3,34,36,37,40,42)
• InChIKey: SNYBXZHUBMSFBP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 90404147) is 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CC(C)c1ccccc1NC(=S)NC(=O)NCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is SNYBXZHUBMSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2S/c1-20(2)25-11-3-4-12-26(25)36-29(42)37-28(40)34-17-6-5-8-21-9-7-10-22(18-21)27-35-19-39(38-27)23-13-15-24(16-14-23)41-30(31,32)33/h3-4,7,9-16,18-20H,5-6,8,17H2,1-2H3,(H3,34,36,37,40,42).

What are the key properties of 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 596.68 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 90404147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).