4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid

C6H8N2OS — CID 166818437

IUPAC4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid
SMILESCc1[nH]nc(C(=O)S)c1C
InChIInChI=1S/C6H8N2OS/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
InChIKeyXQUXAUFHCIVADV-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.10
Rot. Bonds1

About 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid

4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid (PubChem CID 166818437) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid.

Molecular Properties

Compound Name4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid
PubChem CID166818437
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid
SMILESCc1[nH]nc(C(=O)S)c1C
InChIInChI=1S/C6H8N2OS/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
InChIKeyXQUXAUFHCIVADV-UHFFFAOYSA-N
XLogP1.10
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid 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 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid?
The IUPAC name of 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid (CID 166818437) is 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid.
What is the SMILES notation for 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid?
The canonical SMILES for 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid is Cc1[nH]nc(C(=O)S)c1C.
What is the InChIKey of 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid?
The InChIKey is XQUXAUFHCIVADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10).
What are the key properties of 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid?
4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid has a molecular weight of 156.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-pyrazole-3-carbothioic S-acid is sourced from PubChem (CID 166818437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).