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

C31H29F3N6O2S2 — CID 148552171

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

1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea (PubChem CID 148552171) has the molecular formula C31H29F3N6O2S2 and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
• PubChem CID: 148552171
• Molecular Formula: C31H29F3N6O2S2
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.17
• IUPAC Name: 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea
• SMILES: Cc1ccc(N2C(=O)CSC2=NC(=S)NCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C(C)C)c1
• InChI: InChI=1S/C31H29F3N6O2S2/c1-19(2)25-15-20(3)7-12-26(25)40-27(41)17-44-30(40)37-29(43)35-14-13-21-5-4-6-22(16-21)28-36-18-39(38-28)23-8-10-24(11-9-23)42-31(32,33)34/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,35,43)
• InChIKey: MTJHUFRXHFGIAN-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 84.64 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	638.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea (CID 148552171) is 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea.

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

The canonical SMILES for 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea is Cc1ccc(N2C(=O)CSC2=NC(=S)NCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C(C)C)c1.

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

The InChIKey is MTJHUFRXHFGIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S2/c1-19(2)25-15-20(3)7-12-26(25)40-27(41)17-44-30(40)37-29(43)35-14-13-21-5-4-6-22(16-21)28-36-18-39(38-28)23-8-10-24(11-9-23)42-31(32,33)34/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,35,43).

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

1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea has a molecular weight of 638.74 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 148552171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).