(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

About (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 90438902) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

Compound Name	(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
PubChem CID	90438902
Molecular Formula	C34H35F3N6O2S
Molecular Weight	648.76 g/mol
Exact Mass	648.25
IUPAC Name	(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
SMILES	CCCc1ccc(C)cc1-n1c(C)cs/c1=N\C(=O)NCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChI	InChI=1S/C34H35F3N6O2S/c1-5-6-26-8-7-22(2)19-30(26)43-24(4)20-46-33(43)40-32(44)38-18-17-23(3)25-9-11-27(12-10-25)31-39-21-42(41-31)28-13-15-29(16-14-28)45-34(35,36)37/h7-16,19-21,23H,5-6,17-18H2,1-4H3,(H,38,44)/b40-33-
InChIKey	LXULKXLMJSXKGF-WORPLNTISA-N
XLogP	8.06
TPSA	86.33 Å²
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	648.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 90438902) is (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CCCc1ccc(C)cc1-n1c(C)cs/c1=N\C(=O)NCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is LXULKXLMJSXKGF-WORPLNTISA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-5-6-26-8-7-22(2)19-30(26)43-24(4)20-46-33(43)40-32(44)38-18-17-23(3)25-9-11-27(12-10-25)31-39-21-42(41-31)28-13-15-29(16-14-28)45-34(35,36)37/h7-16,19-21,23H,5-6,17-18H2,1-4H3,(H,38,44)/b40-33-.

What are the key properties of (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

(1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 648.76 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 90438902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).