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

C29H29F3N6O2S — CID 90404399

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

1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 90404399) has the molecular formula C29H29F3N6O2S and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 90404399
• Molecular Formula: C29H29F3N6O2S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.20
• IUPAC Name: 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CCc1cccc(C)c1NC(=S)NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H29F3N6O2S/c1-3-21-8-4-6-19(2)25(21)35-28(41)36-27(39)33-17-5-7-20-9-11-22(12-10-20)26-34-18-38(37-26)23-13-15-24(16-14-23)40-29(30,31)32/h4,6,8-16,18H,3,5,7,17H2,1-2H3,(H3,33,35,36,39,41)
• InChIKey: QWWKYPIMBJJLBW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 90404399) is 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CCc1cccc(C)c1NC(=S)NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is QWWKYPIMBJJLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2S/c1-3-21-8-4-6-19(2)25(21)35-28(41)36-27(39)33-17-5-7-20-9-11-22(12-10-20)26-34-18-38(37-26)23-13-15-24(16-14-23)40-29(30,31)32/h4,6,8-16,18H,3,5,7,17H2,1-2H3,(H3,33,35,36,39,41).

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

1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 582.65 g/mol, XLogP of 6.33, 9 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-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 90404399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).