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'}

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Related Compounds

N-ethyl-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 126996863
acetonitrile;4,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 158748377
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
4,5-dimethyl-1H-pyrazole-3-carbonyl isothiocyanate
CID 131999966
N-(4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110858631
4,5-dimethyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
CID 130686848
2-methylpropyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 176935377
N-(2-methoxyethyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110849199
N-(4-bromophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859670
(2R)-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 110835300
4,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 110852276
2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid
CID 110835312

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).