2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol

C10H18N2S — CID 83930049

IUPAC2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol
SMILESCc1nn(C)c(C)c1CC(C)CS
InChIInChI=1S/C10H18N2S/c1-7(6-13)5-10-8(2)11-12(4)9(10)3/h7,13H,5-6H2,1-4H3
InChIKeyLXAVFJRDFVCYJS-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.15
Rot. Bonds3

About 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol

2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol (PubChem CID 83930049) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol
PubChem CID83930049
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol
SMILESCc1nn(C)c(C)c1CC(C)CS
InChIInChI=1S/C10H18N2S/c1-7(6-13)5-10-8(2)11-12(4)9(10)3/h7,13H,5-6H2,1-4H3
InChIKeyLXAVFJRDFVCYJS-UHFFFAOYSA-N
XLogP2.15
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol 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-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
4,6-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-ol
CID 114201866
1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 62730421
4-ethyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-2-ol
CID 105122498
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine
CID 105112523
3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)hexan-2-ol
CID 107894694
ethane;4-ethyl-1,3,5-trimethylpyrazole
CID 143917345
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 112718318
4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole
CID 59743946
1-(3-fluoro-5-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105170047
1-(2,4,5-trimethylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105155115
2-[methyl-[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119209411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol?
The IUPAC name of 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol (CID 83930049) is 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol.
What is the SMILES notation for 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol?
The canonical SMILES for 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol is Cc1nn(C)c(C)c1CC(C)CS.
What is the InChIKey of 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol?
The InChIKey is LXAVFJRDFVCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-7(6-13)5-10-8(2)11-12(4)9(10)3/h7,13H,5-6H2,1-4H3.
What are the key properties of 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol?
2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol has a molecular weight of 198.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol is sourced from PubChem (CID 83930049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).