6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide

C12H12N4S — CID 62488145

IUPAC6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(-n2ccc(C3CC3)n2)nc1
InChIInChI=1S/C12H12N4S/c13-12(17)9-3-4-11(14-7-9)16-6-5-10(15-16)8-1-2-8/h3-8H,1-2H2,(H2,13,17)
InChIKeyXWVKUMVSCPOSBK-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.78
Rot. Bonds3

About 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide

6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide (PubChem CID 62488145) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide
PubChem CID62488145
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(-n2ccc(C3CC3)n2)nc1
InChIInChI=1S/C12H12N4S/c13-12(17)9-3-4-11(14-7-9)16-6-5-10(15-16)8-1-2-8/h3-8H,1-2H2,(H2,13,17)
InChIKeyXWVKUMVSCPOSBK-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide (CID 62488145) is 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide is NC(=S)c1ccc(-n2ccc(C3CC3)n2)nc1.
What is the InChIKey of 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide?
The InChIKey is XWVKUMVSCPOSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c13-12(17)9-3-4-11(14-7-9)16-6-5-10(15-16)8-1-2-8/h3-8H,1-2H2,(H2,13,17).
What are the key properties of 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide?
6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide has a molecular weight of 244.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopropylpyrazol-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 62488145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).