(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea

C32H30F4N6O2S2 — CID 134486966

About (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea

(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 134486966) has the molecular formula C32H30F4N6O2S2 and a molecular weight of 670.76 g/mol. Its IUPAC name is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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: 134486966
• Molecular Formula: C32H30F4N6O2S2
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.18
• IUPAC Name: (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea
• SMILES: CC(C)c1cc(F)ccc1N1C(=O)CS/C1=N\C(=S)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H30F4N6O2S2/c1-20(2)26-17-23(33)10-15-27(26)42-28(43)18-46-31(42)39-30(45)37-16-4-3-5-21-6-8-22(9-7-21)29-38-19-41(40-29)24-11-13-25(14-12-24)44-32(34,35)36/h6-15,17,19-20H,3-5,16,18H2,1-2H3,(H,37,45)/b39-31-
• InChIKey: KSMOVVDQSJPVMV-RZLPTWENSA-N
• XLogP: 7.43
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	7.43
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 (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea (CID 134486966) is (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea is CC(C)c1cc(F)ccc1N1C(=O)CS/C1=N\C(=S)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 KSMOVVDQSJPVMV-RZLPTWENSA-N. The full InChI is InChI=1S/C32H30F4N6O2S2/c1-20(2)26-17-23(33)10-15-27(26)42-28(43)18-46-31(42)39-30(45)37-16-4-3-5-21-6-8-22(9-7-21)29-38-19-41(40-29)24-11-13-25(14-12-24)44-32(34,35)36/h6-15,17,19-20H,3-5,16,18H2,1-2H3,(H,37,45)/b39-31-.

What are the key properties of (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea?

(1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 670.76 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-fluoro-2-propan-2-ylphenyl)-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 134486966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).