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

C28H26F3N5O2S — CID 161120472

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

1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 161120472) has the molecular formula C28H26F3N5O2S and a molecular weight of 553.61 g/mol. Its IUPAC name is 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 161120472
• Molecular Formula: C28H26F3N5O2S
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.18
• IUPAC Name: 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: Cc1ccc(C(C)C)c(C(=S)NC(=O)NCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C28H26F3N5O2S/c1-17(2)23-12-7-18(3)13-24(23)26(39)34-27(37)32-15-19-5-4-6-20(14-19)25-33-16-36(35-25)21-8-10-22(11-9-21)38-28(29,30)31/h4-14,16-17H,15H2,1-3H3,(H2,32,34,37,39)
• InChIKey: UKWOZMPZRBHCOF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The IUPAC name of 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 161120472) is 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[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-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is Cc1ccc(C(C)C)c(C(=S)NC(=O)NCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

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

The InChIKey is UKWOZMPZRBHCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S/c1-17(2)23-12-7-18(3)13-24(23)26(39)34-27(37)32-15-19-5-4-6-20(14-19)25-33-16-36(35-25)21-8-10-22(11-9-21)38-28(29,30)31/h4-14,16-17H,15H2,1-3H3,(H2,32,34,37,39).

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

1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 553.61 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-2-propan-2-ylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 161120472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).