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

C32H26F4N6OS — CID 88853713

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

(2-fluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 88853713) has the molecular formula C32H26F4N6OS and a molecular weight of 618.66 g/mol. Its IUPAC name is (2-fluorophenyl)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: (2-fluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
• PubChem CID: 88853713
• Molecular Formula: C32H26F4N6OS
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.18
• IUPAC Name: (2-fluorophenyl)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)SCc1ccccc1F
• InChI: InChI=1S/C32H26F4N6OS/c1-21-6-5-7-22(2)29(21)39-31(44-19-25-8-3-4-9-28(25)33)40-38-18-23-10-12-24(13-11-23)30-37-20-42(41-30)26-14-16-27(17-15-26)43-32(34,35)36/h3-18,20H,19H2,1-2H3,(H,39,40)/b38-18+
• InChIKey: GCZGNSAPSYNDRZ-CDLBOOTPSA-N
• XLogP: 8.13
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2-fluorophenyl)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 (2-fluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (CID 88853713) is (2-fluorophenyl)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 (2-fluorophenyl)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 (2-fluorophenyl)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)SCc1ccccc1F.

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

The InChIKey is GCZGNSAPSYNDRZ-CDLBOOTPSA-N. The full InChI is InChI=1S/C32H26F4N6OS/c1-21-6-5-7-22(2)29(21)39-31(44-19-25-8-3-4-9-28(25)33)40-38-18-23-10-12-24(13-11-23)30-37-20-42(41-30)26-14-16-27(17-15-26)43-32(34,35)36/h3-18,20H,19H2,1-2H3,(H,39,40)/b38-18+.

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

(2-fluorophenyl)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 618.66 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)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 88853713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).