1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C32H35F3N6OS — CID 123159302

About 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 123159302) has the molecular formula C32H35F3N6OS and a molecular weight of 608.73 g/mol. Its IUPAC name is 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 123159302
• Molecular Formula: C32H35F3N6OS
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.25
• IUPAC Name: 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CCc1ccc(C(C)C)c(NC(=S)NC(=O)NCCCCc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H35F3N6OS/c1-4-22-10-17-27(21(2)3)28(19-22)38-31(43)39-30(42)36-18-6-5-7-23-8-11-24(12-9-23)29-37-20-41(40-29)26-15-13-25(14-16-26)32(33,34)35/h8-17,19-21H,4-7,18H2,1-3H3,(H3,36,38,39,42,43)
• InChIKey: JSKIYJKTZVLJLH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 123159302) is 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CCc1ccc(C(C)C)c(NC(=S)NC(=O)NCCCCc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is JSKIYJKTZVLJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6OS/c1-4-22-10-17-27(21(2)3)28(19-22)38-31(43)39-30(42)36-18-6-5-7-23-8-11-24(12-9-23)29-37-20-41(40-29)26-15-13-25(14-16-26)32(33,34)35/h8-17,19-21H,4-7,18H2,1-3H3,(H3,36,38,39,42,43).

What are the key properties of 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 608.73 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 123159302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).