1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea

C11H17F3N4OS — CID 75386709

IUPAC1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
SMILESCSCCCNC(=O)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C11H17F3N4OS/c1-18-7-8(9(17-18)11(12,13)14)6-16-10(19)15-4-3-5-20-2/h7H,3-6H2,1-2H3,(H2,15,16,19)
InChIKeyMAJRHYYSGZMUBL-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.99
Rot. Bonds6

About 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea

1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea (PubChem CID 75386709) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
PubChem CID75386709
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
SMILESCSCCCNC(=O)NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C11H17F3N4OS/c1-18-7-8(9(17-18)11(12,13)14)6-16-10(19)15-4-3-5-20-2/h7H,3-6H2,1-2H3,(H2,15,16,19)
InChIKeyMAJRHYYSGZMUBL-UHFFFAOYSA-N
XLogP1.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea 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

N-butyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 4121012
2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
CID 177679799
1-[2-(1-Methylpyrazol-4-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920194
1-[2-(1-Methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252684
N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{2-[(trifluoromethyl)thio]ethyl}urea
CID 72848515
1-[(1,5-Dimethylpyrazol-4-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 75517889
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 86787581
5-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 86819480
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97803285
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97803286
(3R)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 97877588
(3S)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 97877589

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea (CID 75386709) is 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea is CSCCCNC(=O)NCc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
The InChIKey is MAJRHYYSGZMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-18-7-8(9(17-18)11(12,13)14)6-16-10(19)15-4-3-5-20-2/h7H,3-6H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?
1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea has a molecular weight of 310.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 75386709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).