1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C32H31F3N6O2S — CID 123773300

About 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 123773300) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 123773300
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: Cc1cccc(C)c1-n1c(C)csc1=NC(=O)NCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O2S/c1-20(16-17-36-30(42)38-31-41(23(4)18-44-31)28-21(2)6-5-7-22(28)3)24-8-10-25(11-9-24)29-37-19-40(39-29)26-12-14-27(15-13-26)43-32(33,34)35/h5-15,18-20H,16-17H2,1-4H3,(H,36,42)
• InChIKey: KYYZORAHOOEAGJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 86.33 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	620.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 123773300) is 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is Cc1cccc(C)c1-n1c(C)csc1=NC(=O)NCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is KYYZORAHOOEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20(16-17-36-30(42)38-31-41(23(4)18-44-31)28-21(2)6-5-7-22(28)3)24-8-10-25(11-9-24)29-37-19-40(39-29)26-12-14-27(15-13-26)43-32(33,34)35/h5-15,18-20H,16-17H2,1-4H3,(H,36,42).

What are the key properties of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 620.70 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 123773300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).