1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea

C32H31F3N6O2S2 — CID 154023077

About 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea

1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea (PubChem CID 154023077) has the molecular formula C32H31F3N6O2S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea
• PubChem CID: 154023077
• Molecular Formula: C32H31F3N6O2S2
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.19
• IUPAC Name: 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea
• SMILES: CCc1ccc(C)cc1N1C(=O)CSC1=NC(=S)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O2S2/c1-3-23-10-7-21(2)18-27(23)41-28(42)19-45-31(41)38-30(44)36-17-5-4-6-22-8-11-24(12-9-22)29-37-20-40(39-29)25-13-15-26(16-14-25)43-32(33,34)35/h7-16,18,20H,3-6,17,19H2,1-2H3,(H,36,44)
• InChIKey: YWGFALOLKYQLBX-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea?

The IUPAC name of 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea (CID 154023077) is 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea.

What is the SMILES notation for 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea?

The canonical SMILES for 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea is CCc1ccc(C)cc1N1C(=O)CSC1=NC(=S)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea?

The InChIKey is YWGFALOLKYQLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S2/c1-3-23-10-7-21(2)18-27(23)41-28(42)19-45-31(41)38-30(44)36-17-5-4-6-22-8-11-24(12-9-22)29-37-20-40(39-29)25-13-15-26(16-14-25)43-32(33,34)35/h7-16,18,20H,3-6,17,19H2,1-2H3,(H,36,44).

What are the key properties of 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea?

1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea has a molecular weight of 652.77 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea is sourced from PubChem (CID 154023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).