[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol

C13H16N2S — CID 82528469

IUPAC[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol
SMILESCc1ccc(-n2ncc(CS)c2C)cc1C
InChIInChI=1S/C13H16N2S/c1-9-4-5-13(6-10(9)2)15-11(3)12(8-16)7-14-15/h4-7,16H,8H2,1-3H3
InChIKeyWRNDOASPHMPIQN-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.23
Rot. Bonds2

About [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol

[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol (PubChem CID 82528469) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol
PubChem CID82528469
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol
SMILESCc1ccc(-n2ncc(CS)c2C)cc1C
InChIInChI=1S/C13H16N2S/c1-9-4-5-13(6-10(9)2)15-11(3)12(8-16)7-14-15/h4-7,16H,8H2,1-3H3
InChIKeyWRNDOASPHMPIQN-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
The IUPAC name of [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol (CID 82528469) is [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
The canonical SMILES for [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol is Cc1ccc(-n2ncc(CS)c2C)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
The InChIKey is WRNDOASPHMPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-4-5-13(6-10(9)2)15-11(3)12(8-16)7-14-15/h4-7,16H,8H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol has a molecular weight of 232.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol is sourced from PubChem (CID 82528469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).