1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea (PubChem CID 174146108) has the molecular formula C35H37F3N6O2S and a molecular weight of 662.78 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea.

Molecular Properties

Compound Name	1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea
PubChem CID	174146108
Molecular Formula	C35H37F3N6O2S
Molecular Weight	662.78 g/mol
Exact Mass	662.27
IUPAC Name	1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea
SMILES	Cc1ccc(C(C)C)c(N2CCSC2=NC(=O)NC2CCCCC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
InChI	InChI=1S/C35H37F3N6O2S/c1-22(2)28-17-8-23(3)20-31(28)43-18-19-47-34(43)41-33(45)40-30-7-5-4-6-29(30)24-9-11-25(12-10-24)32-39-21-44(42-32)26-13-15-27(16-14-26)46-35(36,37)38/h8-17,20-22,29-30H,4-7,18-19H2,1-3H3,(H,40,45)
InChIKey	YHMGIXPBCUBQFG-UHFFFAOYSA-N
XLogP	8.61
TPSA	84.64 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea (CID 174146108) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea.

What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea is Cc1ccc(C(C)C)c(N2CCSC2=NC(=O)NC2CCCCC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea?

The InChIKey is YHMGIXPBCUBQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O2S/c1-22(2)28-17-8-23(3)20-31(28)43-18-19-47-34(43)41-33(45)40-30-7-5-4-6-29(30)24-9-11-25(12-10-24)32-39-21-44(42-32)26-13-15-27(16-14-26)46-35(36,37)38/h8-17,20-22,29-30H,4-7,18-19H2,1-3H3,(H,40,45).

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea has a molecular weight of 662.78 g/mol, XLogP of 8.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclohexyl]urea is sourced from PubChem (CID 174146108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).