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

C27H25F3N6O2S — CID 89381997

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

1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 89381997) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 89381997
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1cccc(NC(=S)NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C27H25F3N6O2S/c1-16(2)23-17(3)5-4-6-22(23)33-26(39)34-25(37)32-19-9-7-18(8-10-19)24-31-15-36(35-24)20-11-13-21(14-12-20)38-27(28,29)30/h4-16H,1-3H3,(H3,32,33,34,37,39)
• InChIKey: KBMMLVUZBOFSOO-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	6.78
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-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 89381997) is 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cccc(NC(=S)NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

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

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

1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 554.60 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 89381997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).