1H-pyrazole-4-carbothioamide

C4H5N3S — CID 19754710

IUPAC1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1
InChIInChI=1S/C4H5N3S/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)(H,6,7)
InChIKeyDWCBNBCZIUCDGP-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.04
Rot. Bonds1

About 1H-pyrazole-4-carbothioamide

1H-pyrazole-4-carbothioamide (PubChem CID 19754710) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1H-pyrazole-4-carbothioamide
PubChem CID19754710
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1
InChIInChI=1S/C4H5N3S/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)(H,6,7)
InChIKeyDWCBNBCZIUCDGP-UHFFFAOYSA-N
XLogP0.04
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1H-pyrazole-4-carbothioamide 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 1H-pyrazole-4-carbothioamide?
The IUPAC name of 1H-pyrazole-4-carbothioamide (CID 19754710) is 1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 1H-pyrazole-4-carbothioamide?
The canonical SMILES for 1H-pyrazole-4-carbothioamide is NC(=S)c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole-4-carbothioamide?
The InChIKey is DWCBNBCZIUCDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)(H,6,7).
What are the key properties of 1H-pyrazole-4-carbothioamide?
1H-pyrazole-4-carbothioamide has a molecular weight of 127.17 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 19754710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).