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

C34H36F6N6O2S — CID 134257254

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

ethyl N-(5-methyl-2-propan-2-ylphenyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]-N-(3,3,3-trifluoropropyl)carbamimidothioate (PubChem CID 134257254) has the molecular formula C34H36F6N6O2S and a molecular weight of 706.76 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]-N-(3,3,3-trifluoropropyl)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]-N-(3,3,3-trifluoropropyl)carbamimidothioate
• PubChem CID: 134257254
• Molecular Formula: C34H36F6N6O2S
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.25
• 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]-N-(3,3,3-trifluoropropyl)carbamimidothioate
• SMILES: CCS/C(=N\C(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)N(CCC(F)(F)F)c1cc(C)ccc1C(C)C
• InChI: InChI=1S/C34H36F6N6O2S/c1-5-49-32(45(19-17-33(35,36)37)29-20-23(4)6-15-28(29)22(2)3)43-31(47)41-18-16-24-7-9-25(10-8-24)30-42-21-46(44-30)26-11-13-27(14-12-26)48-34(38,39)40/h6-15,20-22H,5,16-19H2,1-4H3,(H,41,47)/b43-32-
• InChIKey: JWZXQOLZPNIMFQ-SLSZCLEPSA-N
• XLogP: 9.08
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-N-(3,3,3-trifluoropropyl)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]-N-(3,3,3-trifluoropropyl)carbamimidothioate (CID 134257254) is ethyl N-(5-methyl-2-propan-2-ylphenyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]-N-(3,3,3-trifluoropropyl)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]-N-(3,3,3-trifluoropropyl)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]-N-(3,3,3-trifluoropropyl)carbamimidothioate is CCS/C(=N\C(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)N(CCC(F)(F)F)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]-N-(3,3,3-trifluoropropyl)carbamimidothioate?

The InChIKey is JWZXQOLZPNIMFQ-SLSZCLEPSA-N. The full InChI is InChI=1S/C34H36F6N6O2S/c1-5-49-32(45(19-17-33(35,36)37)29-20-23(4)6-15-28(29)22(2)3)43-31(47)41-18-16-24-7-9-25(10-8-24)30-42-21-46(44-30)26-11-13-27(14-12-26)48-34(38,39)40/h6-15,20-22H,5,16-19H2,1-4H3,(H,41,47)/b43-32-.

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]-N-(3,3,3-trifluoropropyl)carbamimidothioate?

ethyl N-(5-methyl-2-propan-2-ylphenyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]-N-(3,3,3-trifluoropropyl)carbamimidothioate has a molecular weight of 706.76 g/mol, XLogP of 9.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(3,3,3-trifluoropropyl)carbamimidothioate is sourced from PubChem (CID 134257254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).