O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate

C25H21F3N6O2S — CID 118675092

About O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate

O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate (PubChem CID 118675092) has the molecular formula C25H21F3N6O2S and a molecular weight of 526.54 g/mol. Its IUPAC name is O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate.

Molecular Properties

• Compound Name: O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate
• PubChem CID: 118675092
• Molecular Formula: C25H21F3N6O2S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.14
• IUPAC Name: O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate
• SMILES: [H]/N=C(\OC(N)=S)N(c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1CC
• InChI: InChI=1S/C25H21F3N6O2S/c1-2-16-5-3-4-6-21(16)34(23(29)35-24(30)37)19-9-7-17(8-10-19)22-31-15-33(32-22)18-11-13-20(14-12-18)36-25(26,27)28/h3-15,29H,2H2,1H3,(H2,30,37)/b29-23-
• InChIKey: YCDZPRURRVSYJG-FAJYDZGRSA-N
• XLogP: 5.73
• TPSA: 102.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate?

The IUPAC name of O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate (CID 118675092) is O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate.

What is the SMILES notation for O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate?

The canonical SMILES for O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate is [H]/N=C(\OC(N)=S)N(c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccccc1CC.

What is the InChIKey of O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate?

The InChIKey is YCDZPRURRVSYJG-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H21F3N6O2S/c1-2-16-5-3-4-6-21(16)34(23(29)35-24(30)37)19-9-7-17(8-10-19)22-31-15-33(32-22)18-11-13-20(14-12-18)36-25(26,27)28/h3-15,29H,2H2,1H3,(H2,30,37)/b29-23-.

What are the key properties of O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate?

O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate has a molecular weight of 526.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[N-(2-ethylphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamimidoyl] carbamothioate is sourced from PubChem (CID 118675092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).