5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid

C9H14N2OS2 — CID 171782327

IUPAC5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid
SMILESCSCC(C)n1ncc(C(=O)S)c1C
InChIInChI=1S/C9H14N2OS2/c1-6(5-14-3)11-7(2)8(4-10-11)9(12)13/h4,6H,5H2,1-3H3,(H,12,13)
InChIKeyDCWVVXYCRALECY-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.19
Rot. Bonds4

About 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid

5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid (PubChem CID 171782327) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid.

Molecular Properties

Compound Name5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid
PubChem CID171782327
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid
SMILESCSCC(C)n1ncc(C(=O)S)c1C
InChIInChI=1S/C9H14N2OS2/c1-6(5-14-3)11-7(2)8(4-10-11)9(12)13/h4,6H,5H2,1-3H3,(H,12,13)
InChIKeyDCWVVXYCRALECY-UHFFFAOYSA-N
XLogP2.19
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid?
The IUPAC name of 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid (CID 171782327) is 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid.
What is the SMILES notation for 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid?
The canonical SMILES for 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid is CSCC(C)n1ncc(C(=O)S)c1C.
What is the InChIKey of 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid?
The InChIKey is DCWVVXYCRALECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c1-6(5-14-3)11-7(2)8(4-10-11)9(12)13/h4,6H,5H2,1-3H3,(H,12,13).
What are the key properties of 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid?
5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid has a molecular weight of 230.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid is sourced from PubChem (CID 171782327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).