ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate

C31H33F3N6O2S — CID 140709530

About ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate

ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate (PubChem CID 140709530) has the molecular formula C31H33F3N6O2S and a molecular weight of 610.71 g/mol. Its IUPAC name is ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate.

Molecular Properties

• Compound Name: ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate
• PubChem CID: 140709530
• Molecular Formula: C31H33F3N6O2S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.23
• IUPAC Name: ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate
• SMILES: [H]/N=C(\SCC)N(C(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cc(C)ccc1C(C)C
• InChI: InChI=1S/C31H33F3N6O2S/c1-5-43-29(35)40(27-18-21(4)6-15-26(27)20(2)3)30(41)36-17-16-22-7-9-23(10-8-22)28-37-19-39(38-28)24-11-13-25(14-12-24)42-31(32,33)34/h6-15,18-20,35H,5,16-17H2,1-4H3,(H,36,41)/b35-29-
• InChIKey: DWBXMPKVXFEAAB-MJPNWULPSA-N
• XLogP: 7.71
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	7.71
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate?

The IUPAC name of ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate (CID 140709530) is ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate.

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

The canonical SMILES for ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate is [H]/N=C(\SCC)N(C(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1cc(C)ccc1C(C)C.

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

The InChIKey is DWBXMPKVXFEAAB-MJPNWULPSA-N. The full InChI is InChI=1S/C31H33F3N6O2S/c1-5-43-29(35)40(27-18-21(4)6-15-26(27)20(2)3)30(41)36-17-16-22-7-9-23(10-8-22)28-37-19-39(38-28)24-11-13-25(14-12-24)42-31(32,33)34/h6-15,18-20,35H,5,16-17H2,1-4H3,(H,36,41)/b35-29-.

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

ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate has a molecular weight of 610.71 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(5-methyl-2-propan-2-ylphenyl)-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 140709530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).