1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea

C30H28F3N7O2S2 — CID 171925892

About 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea (PubChem CID 171925892) has the molecular formula C30H28F3N7O2S2 and a molecular weight of 639.73 g/mol. Its IUPAC name is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea.

Molecular Properties

• Compound Name: 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea
• PubChem CID: 171925892
• Molecular Formula: C30H28F3N7O2S2
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.17
• IUPAC Name: 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea
• SMILES: CCc1cccc(C)c1N1C(=O)CSC1=NC(=S)NNC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H28F3N7O2S2/c1-4-20-7-5-6-18(2)26(20)40-25(41)16-44-29(40)35-28(43)37-36-19(3)21-8-10-22(11-9-21)27-34-17-39(38-27)23-12-14-24(15-13-23)42-30(31,32)33/h5-15,17,19,36H,4,16H2,1-3H3,(H,37,43)
• InChIKey: QRYHLLBAPWMEGT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

The IUPAC name of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea (CID 171925892) is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea.

What is the SMILES notation for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

The canonical SMILES for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea is CCc1cccc(C)c1N1C(=O)CSC1=NC(=S)NNC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

The InChIKey is QRYHLLBAPWMEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2S2/c1-4-20-7-5-6-18(2)26(20)40-25(41)16-44-29(40)35-28(43)37-36-19(3)21-8-10-22(11-9-21)27-34-17-39(38-27)23-12-14-24(15-13-23)42-30(31,32)33/h5-15,17,19,36H,4,16H2,1-3H3,(H,37,43).

What are the key properties of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea has a molecular weight of 639.73 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea is sourced from PubChem (CID 171925892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).