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

C27H25F3N6O2S — CID 90414393

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

1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 90414393) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 90414393
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: CCc1cccc(C)c1NC(=S)NC(=O)NCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C27H25F3N6O2S/c1-3-19-8-4-6-17(2)23(19)33-26(39)34-25(37)31-15-18-7-5-9-20(14-18)24-32-16-36(35-24)21-10-12-22(13-11-21)38-27(28,29)30/h4-14,16H,3,15H2,1-2H3,(H3,31,33,34,37,39)
• InChIKey: YYZMEBYNLCOBGW-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The IUPAC name of 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 90414393) is 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is CCc1cccc(C)c1NC(=S)NC(=O)NCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is YYZMEBYNLCOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-3-19-8-4-6-17(2)23(19)33-26(39)34-25(37)31-15-18-7-5-9-20(14-18)24-32-16-36(35-24)21-10-12-22(13-11-21)38-27(28,29)30/h4-14,16H,3,15H2,1-2H3,(H3,31,33,34,37,39).

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

1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 554.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 90414393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).