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

C33H34Cl3F3N6O2S — CID 134257252

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

methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate (PubChem CID 134257252) has the molecular formula C33H34Cl3F3N6O2S and a molecular weight of 742.10 g/mol. Its IUPAC name is methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate.

Molecular Properties

• Compound Name: methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate
• PubChem CID: 134257252
• Molecular Formula: C33H34Cl3F3N6O2S
• Molecular Weight: 742.10 g/mol
• Exact Mass: 740.15
• IUPAC Name: methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate
• SMILES: CS/C(=N\C(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)N(CCC(Cl)(Cl)Cl)c1cc(C)ccc1C(C)C
• InChI: InChI=1S/C33H34Cl3F3N6O2S/c1-21(2)27-14-5-22(3)19-28(27)44(18-16-32(34,35)36)31(48-4)42-30(46)40-17-15-23-6-8-24(9-7-23)29-41-20-45(43-29)25-10-12-26(13-11-25)47-33(37,38)39/h5-14,19-21H,15-18H2,1-4H3,(H,40,46)/b42-31-
• InChIKey: UUPLEPBVAHHEGS-QZJDNAQXSA-N
• XLogP: 9.50
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.10
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate (CID 134257252) is methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate.

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

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

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

The InChIKey is UUPLEPBVAHHEGS-QZJDNAQXSA-N. The full InChI is InChI=1S/C33H34Cl3F3N6O2S/c1-21(2)27-14-5-22(3)19-28(27)44(18-16-32(34,35)36)31(48-4)42-30(46)40-17-15-23-6-8-24(9-7-23)29-41-20-45(43-29)25-10-12-26(13-11-25)47-33(37,38)39/h5-14,19-21H,15-18H2,1-4H3,(H,40,46)/b42-31-.

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

methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate has a molecular weight of 742.10 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(5-methyl-2-propan-2-ylphenyl)-N-(3,3,3-trichloropropyl)-N'-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 134257252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).