1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide

C12H14N4OS — CID 107017900

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCCn1cc(Cn2cccc(C(N)=S)c2=O)cn1
InChIInChI=1S/C12H14N4OS/c1-2-16-8-9(6-14-16)7-15-5-3-4-10(11(13)18)12(15)17/h3-6,8H,2,7H2,1H3,(H2,13,18)
InChIKeyQGJSRKXPUWPSPZ-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.75
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide

1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017900) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017900
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCCn1cc(Cn2cccc(C(N)=S)c2=O)cn1
InChIInChI=1S/C12H14N4OS/c1-2-16-8-9(6-14-16)7-15-5-3-4-10(11(13)18)12(15)17/h3-6,8H,2,7H2,1H3,(H2,13,18)
InChIKeyQGJSRKXPUWPSPZ-UHFFFAOYSA-N
XLogP0.75
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
CID 107017936
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654
1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017678
1-decyl-2-oxopyridine-3-carbothioamide
CID 107017794
N-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402997
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
CID 107017729
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434
1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide
CID 107017853
1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604735
1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017906
2-oxo-1-(pyrimidin-5-ylmethyl)pyridine-3-carboxylic acid
CID 170993532
4-amino-2-[(1-ethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 62128305

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide (CID 107017900) is 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide is CCn1cc(Cn2cccc(C(N)=S)c2=O)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is QGJSRKXPUWPSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-16-8-9(6-14-16)7-15-5-3-4-10(11(13)18)12(15)17/h3-6,8H,2,7H2,1H3,(H2,13,18).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide?
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).