1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C25H21F3N6O3S — CID 88590283

About 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 88590283) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 88590283
• Molecular Formula: C25H21F3N6O3S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.13
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: COc1ccc(NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(OC)c1
• InChI: InChI=1S/C25H21F3N6O3S/c1-35-20-11-12-21(22(13-20)36-2)31-24(38)32-30-14-16-3-5-17(6-4-16)23-29-15-34(33-23)18-7-9-19(10-8-18)37-25(26,27)28/h3-15H,1-2H3,(H2,31,32,38)/b30-14+
• InChIKey: YQZNQCUWPXGROO-AMVVHIIESA-N
• XLogP: 5.17
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 88590283) is 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is YQZNQCUWPXGROO-AMVVHIIESA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c1-35-20-11-12-21(22(13-20)36-2)31-24(38)32-30-14-16-3-5-17(6-4-16)23-29-15-34(33-23)18-7-9-19(10-8-18)37-25(26,27)28/h3-15H,1-2H3,(H2,31,32,38)/b30-14+.

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 542.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 88590283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).