1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C25H20ClF3N6OS — CID 88590338

About 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 88590338) has the molecular formula C25H20ClF3N6OS and a molecular weight of 544.99 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 88590338
• Molecular Formula: C25H20ClF3N6OS
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.11
• IUPAC Name: 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: Cc1cc(C)c(NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(Cl)c1
• InChI: InChI=1S/C25H20ClF3N6OS/c1-15-11-16(2)22(21(26)12-15)32-24(37)33-31-13-17-3-5-18(6-4-17)23-30-14-35(34-23)19-7-9-20(10-8-19)36-25(27,28)29/h3-14H,1-2H3,(H2,32,33,37)/b31-13+
• InChIKey: LZRAHOJKDKOWOR-IURWMYGYSA-N
• XLogP: 6.42
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 88590338) is 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is Cc1cc(C)c(NC(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(Cl)c1.

What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is LZRAHOJKDKOWOR-IURWMYGYSA-N. The full InChI is InChI=1S/C25H20ClF3N6OS/c1-15-11-16(2)22(21(26)12-15)32-24(37)33-31-13-17-3-5-18(6-4-17)23-30-14-35(34-23)19-7-9-20(10-8-19)36-25(27,28)29/h3-14H,1-2H3,(H2,32,33,37)/b31-13+.

What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 544.99 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 88590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).