N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide

C26H22F3N7O2S — CID 123838258

About N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide

N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide (PubChem CID 123838258) has the molecular formula C26H22F3N7O2S and a molecular weight of 553.57 g/mol. Its IUPAC name is N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide
• PubChem CID: 123838258
• Molecular Formula: C26H22F3N7O2S
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide
• SMILES: CC(=O)N(C)c1ccc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1
• InChI: InChI=1S/C26H22F3N7O2S/c1-17(37)35(2)21-9-7-20(8-10-21)32-25(39)33-31-15-18-3-5-19(6-4-18)24-30-16-36(34-24)22-11-13-23(14-12-22)38-26(27,28)29/h3-16H,1-2H3,(H2,32,33,39)
• InChIKey: BDHQFAUSNKETQM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide?

The IUPAC name of N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide (CID 123838258) is N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide.

What is the SMILES notation for N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide?

The canonical SMILES for N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide is CC(=O)N(C)c1ccc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1.

What is the InChIKey of N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide?

The InChIKey is BDHQFAUSNKETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2S/c1-17(37)35(2)21-9-7-20(8-10-21)32-25(39)33-31-15-18-3-5-19(6-4-18)24-30-16-36(34-24)22-11-13-23(14-12-22)38-26(27,28)29/h3-16H,1-2H3,(H2,32,33,39).

What are the key properties of N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide?

N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide has a molecular weight of 553.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 123838258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).