1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea

C21H21F3N4S — CID 19405566

IUPAC1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H21F3N4S/c1-13-7-8-14(2)18(9-13)25-20(29)26-19-10-15(3)28(27-19)12-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H2,25,26,27,29)
InChIKeyCVZZCSSBGZTTHY-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.68
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea

1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea (PubChem CID 19405566) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
PubChem CID19405566
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H21F3N4S/c1-13-7-8-14(2)18(9-13)25-20(29)26-19-10-15(3)28(27-19)12-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H2,25,26,27,29)
InChIKeyCVZZCSSBGZTTHY-UHFFFAOYSA-N
XLogP5.68
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea
CID 19405577
N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
CID 19407564
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345828
4-bromo-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345806
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
CID 19403536
3-methoxy-2-methyl-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345952
2-ethoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392892

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea (CID 19405566) is 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea is Cc1ccc(C)c(NC(=S)Nc2cc(C)n(Cc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?
The InChIKey is CVZZCSSBGZTTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c1-13-7-8-14(2)18(9-13)25-20(29)26-19-10-15(3)28(27-19)12-16-5-4-6-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3,(H2,25,26,27,29).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea?
1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea has a molecular weight of 418.49 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19405566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).