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

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

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (PubChem CID 154023056) has the molecular formula C31H29F3N6O2S2 and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

Molecular Properties

Compound Name	1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
PubChem CID	154023056
Molecular Formula	C31H29F3N6O2S2
Molecular Weight	638.74 g/mol
Exact Mass	638.17
IUPAC Name	1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea
SMILES	CCc1cccc(C)c1N1C(=O)CSC1=NC(=S)NCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChI	InChI=1S/C31H29F3N6O2S2/c1-4-21-7-5-6-19(2)27(21)40-26(41)17-44-30(40)37-29(43)35-16-20(3)22-8-10-23(11-9-22)28-36-18-39(38-28)24-12-14-25(15-13-24)42-31(32,33)34/h5-15,18,20H,4,16-17H2,1-3H3,(H,35,43)
InChIKey	KHQSHXBXECABDO-UHFFFAOYSA-N
XLogP	6.82
TPSA	84.64 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea (CID 154023056) is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea.

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

The canonical SMILES for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is CCc1cccc(C)c1N1C(=O)CSC1=NC(=S)NCC(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-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea?

The InChIKey is KHQSHXBXECABDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S2/c1-4-21-7-5-6-19(2)27(21)40-26(41)17-44-30(40)37-29(43)35-16-20(3)22-8-10-23(11-9-22)28-36-18-39(38-28)24-12-14-25(15-13-24)42-31(32,33)34/h5-15,18,20H,4,16-17H2,1-3H3,(H,35,43).

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

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]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-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]thiourea is sourced from PubChem (CID 154023056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).