(4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate

C32H28F3N7O3S2 — CID 88853715

About (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate

(4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 88853715) has the molecular formula C32H28F3N7O3S2 and a molecular weight of 679.75 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

• Compound Name: (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
• PubChem CID: 88853715
• Molecular Formula: C32H28F3N7O3S2
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.16
• IUPAC Name: (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
• SMILES: Cc1cccc(C)c1/N=C(/N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C32H28F3N7O3S2/c1-21-4-3-5-22(2)29(21)39-31(46-19-24-8-16-28(17-9-24)47(36,43)44)40-38-18-23-6-10-25(11-7-23)30-37-20-42(41-30)26-12-14-27(15-13-26)45-32(33,34)35/h3-18,20H,19H2,1-2H3,(H,39,40)(H2,36,43,44)/b38-18+
• InChIKey: OZGHCQBWJHCXBE-CDLBOOTPSA-N
• XLogP: 6.64
• TPSA: 136.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

The IUPAC name of (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (CID 88853715) is (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate.

What is the SMILES notation for (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

The canonical SMILES for (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate is Cc1cccc(C)c1/N=C(/N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

The InChIKey is OZGHCQBWJHCXBE-CDLBOOTPSA-N. The full InChI is InChI=1S/C32H28F3N7O3S2/c1-21-4-3-5-22(2)29(21)39-31(46-19-24-8-16-28(17-9-24)47(36,43)44)40-38-18-23-6-10-25(11-7-23)30-37-20-42(41-30)26-12-14-27(15-13-26)45-32(33,34)35/h3-18,20H,19H2,1-2H3,(H,39,40)(H2,36,43,44)/b38-18+.

What are the key properties of (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate?

(4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 679.75 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 88853715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).