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

C32H25F5N6OS — CID 88853709

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

(2,4-difluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 88853709) has the molecular formula C32H25F5N6OS and a molecular weight of 636.65 g/mol. Its IUPAC name is (2,4-difluorophenyl)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: (2,4-difluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
• PubChem CID: 88853709
• Molecular Formula: C32H25F5N6OS
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.17
• IUPAC Name: (2,4-difluorophenyl)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(F)cc1F
• InChI: InChI=1S/C32H25F5N6OS/c1-20-4-3-5-21(2)29(20)40-31(45-18-24-10-11-25(33)16-28(24)34)41-39-17-22-6-8-23(9-7-22)30-38-19-43(42-30)26-12-14-27(15-13-26)44-32(35,36)37/h3-17,19H,18H2,1-2H3,(H,40,41)/b39-17+
• InChIKey: OQQRZDUSJIBFQN-HZTVMEOHSA-N
• XLogP: 8.27
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	8.27
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 (2,4-difluorophenyl)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 (2,4-difluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate (CID 88853709) is (2,4-difluorophenyl)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 (2,4-difluorophenyl)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 (2,4-difluorophenyl)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(F)cc1F.

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

The InChIKey is OQQRZDUSJIBFQN-HZTVMEOHSA-N. The full InChI is InChI=1S/C32H25F5N6OS/c1-20-4-3-5-21(2)29(20)40-31(45-18-24-10-11-25(33)16-28(24)34)41-39-17-22-6-8-23(9-7-22)30-38-19-43(42-30)26-12-14-27(15-13-26)44-32(35,36)37/h3-17,19H,18H2,1-2H3,(H,40,41)/b39-17+.

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

(2,4-difluorophenyl)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 636.65 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)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 88853709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).