1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C31H33F3N6O2S — CID 129278554

About 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 129278554) has the molecular formula C31H33F3N6O2S and a molecular weight of 610.71 g/mol. Its IUPAC name is 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 129278554
• Molecular Formula: C31H33F3N6O2S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.23
• IUPAC Name: 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CCCc1cccc(C)c1NC(=S)NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H33F3N6O2S/c1-3-7-23-10-6-8-21(2)27(23)37-30(43)38-29(41)35-19-5-4-9-22-11-13-24(14-12-22)28-36-20-40(39-28)25-15-17-26(18-16-25)42-31(32,33)34/h6,8,10-18,20H,3-5,7,9,19H2,1-2H3,(H3,35,37,38,41,43)
• InChIKey: JAFAAPLRGUKARV-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	7.11
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-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 129278554) is 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CCCc1cccc(C)c1NC(=S)NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is JAFAAPLRGUKARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2S/c1-3-7-23-10-6-8-21(2)27(23)37-30(43)38-29(41)35-19-5-4-9-22-11-13-24(14-12-22)28-36-20-40(39-28)25-15-17-26(18-16-25)42-31(32,33)34/h6,8,10-18,20H,3-5,7,9,19H2,1-2H3,(H3,35,37,38,41,43).

What are the key properties of 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 610.71 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methyl-6-propylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 129278554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).