1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea

C17H22N4S — CID 24574445

IUPAC1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccnn2C2CCCCC2)cc1
InChIInChI=1S/C17H22N4S/c1-13-7-9-14(10-8-13)19-17(22)20-16-11-12-18-21(16)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H2,19,20,22)
InChIKeyBTXOYLUOTKARKR-UHFFFAOYSA-N
MW314.46 g/mol
LogP4.51
Rot. Bonds3

About 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea

1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea (PubChem CID 24574445) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea
PubChem CID24574445
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccnn2C2CCCCC2)cc1
InChIInChI=1S/C17H22N4S/c1-13-7-9-14(10-8-13)19-17(22)20-16-11-12-18-21(16)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H2,19,20,22)
InChIKeyBTXOYLUOTKARKR-UHFFFAOYSA-N
XLogP4.51
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea (CID 24574445) is 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccnn2C2CCCCC2)cc1.
What is the InChIKey of 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is BTXOYLUOTKARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-13-7-9-14(10-8-13)19-17(22)20-16-11-12-18-21(16)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea?
1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 314.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 24574445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).