1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

C28H27F3N6O2S — CID 86287649

About 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 86287649) has the molecular formula C28H27F3N6O2S and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 86287649
• Molecular Formula: C28H27F3N6O2S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: Cc1ccc(C(C)C)c(NC(=S)NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C28H27F3N6O2S/c1-17(2)23-13-4-18(3)14-24(23)34-27(40)35-26(38)32-15-19-5-7-20(8-6-19)25-33-16-37(36-25)21-9-11-22(12-10-21)39-28(29,30)31/h4-14,16-17H,15H2,1-3H3,(H3,32,34,35,38,40)
• InChIKey: HBRKPFPGLVJTCR-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	6.46
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-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The IUPAC name of 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 86287649) is 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is Cc1ccc(C(C)C)c(NC(=S)NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is HBRKPFPGLVJTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2S/c1-17(2)23-13-4-18(3)14-24(23)34-27(40)35-26(38)32-15-19-5-7-20(8-6-19)25-33-16-37(36-25)21-9-11-22(12-10-21)39-28(29,30)31/h4-14,16-17H,15H2,1-3H3,(H3,32,34,35,38,40).

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

1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 568.63 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 86287649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).