1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide

C11H11N5OS — CID 64780765

IUPAC1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ncccc2C(N)=S)n1
InChIInChI=1S/C11H11N5OS/c1-13-11(17)8-4-6-16(15-8)10-7(9(12)18)3-2-5-14-10/h2-6H,1H3,(H2,12,18)(H,13,17)
InChIKeyZLLHXHYRDVIJGA-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.26
Rot. Bonds3

About 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide

1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide (PubChem CID 64780765) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide
PubChem CID64780765
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ncccc2C(N)=S)n1
InChIInChI=1S/C11H11N5OS/c1-13-11(17)8-4-6-16(15-8)10-7(9(12)18)3-2-5-14-10/h2-6H,1H3,(H2,12,18)(H,13,17)
InChIKeyZLLHXHYRDVIJGA-UHFFFAOYSA-N
XLogP0.26
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide (CID 64780765) is 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ncccc2C(N)=S)n1.
What is the InChIKey of 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is ZLLHXHYRDVIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-13-11(17)8-4-6-16(15-8)10-7(9(12)18)3-2-5-14-10/h2-6H,1H3,(H2,12,18)(H,13,17).
What are the key properties of 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide?
1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamothioyl-2-pyridinyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64780765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).