1-(cyclobutylmethyl)pyrazole-4-carbothioamide

C9H13N3S — CID 130573523

IUPAC1-(cyclobutylmethyl)pyrazole-4-carbothioamide
SMILESNC(=S)c1cnn(CC2CCC2)c1
InChIInChI=1S/C9H13N3S/c10-9(13)8-4-11-12(6-8)5-7-2-1-3-7/h4,6-7H,1-3,5H2,(H2,10,13)
InChIKeyBIYFXSZDGHLYBY-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.32
Rot. Bonds3

About 1-(cyclobutylmethyl)pyrazole-4-carbothioamide

1-(cyclobutylmethyl)pyrazole-4-carbothioamide (PubChem CID 130573523) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)pyrazole-4-carbothioamide
PubChem CID130573523
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-(cyclobutylmethyl)pyrazole-4-carbothioamide
SMILESNC(=S)c1cnn(CC2CCC2)c1
InChIInChI=1S/C9H13N3S/c10-9(13)8-4-11-12(6-8)5-7-2-1-3-7/h4,6-7H,1-3,5H2,(H2,10,13)
InChIKeyBIYFXSZDGHLYBY-UHFFFAOYSA-N
XLogP1.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)pyrazole-4-carbothioamide?
The IUPAC name of 1-(cyclobutylmethyl)pyrazole-4-carbothioamide (CID 130573523) is 1-(cyclobutylmethyl)pyrazole-4-carbothioamide.
What is the SMILES notation for 1-(cyclobutylmethyl)pyrazole-4-carbothioamide?
The canonical SMILES for 1-(cyclobutylmethyl)pyrazole-4-carbothioamide is NC(=S)c1cnn(CC2CCC2)c1.
What is the InChIKey of 1-(cyclobutylmethyl)pyrazole-4-carbothioamide?
The InChIKey is BIYFXSZDGHLYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c10-9(13)8-4-11-12(6-8)5-7-2-1-3-7/h4,6-7H,1-3,5H2,(H2,10,13).
What are the key properties of 1-(cyclobutylmethyl)pyrazole-4-carbothioamide?
1-(cyclobutylmethyl)pyrazole-4-carbothioamide has a molecular weight of 195.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)pyrazole-4-carbothioamide is sourced from PubChem (CID 130573523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).