1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide

C9H8N6OS — CID 80511607

IUPAC1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nnccc2C(N)=S)c1
InChIInChI=1S/C9H8N6OS/c10-7(16)5-3-13-15(4-5)9-6(8(11)17)1-2-12-14-9/h1-4H,(H2,10,16)(H2,11,17)
InChIKeyNNCLYOCRYBRSFZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP-0.60
Rot. Bonds3

About 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide

1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide (PubChem CID 80511607) has the molecular formula C9H8N6OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide
PubChem CID80511607
Molecular FormulaC9H8N6OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nnccc2C(N)=S)c1
InChIInChI=1S/C9H8N6OS/c10-7(16)5-3-13-15(4-5)9-6(8(11)17)1-2-12-14-9/h1-4H,(H2,10,16)(H2,11,17)
InChIKeyNNCLYOCRYBRSFZ-UHFFFAOYSA-N
XLogP-0.60
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide (CID 80511607) is 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide is NC(=O)c1cnn(-c2nnccc2C(N)=S)c1.
What is the InChIKey of 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide?
The InChIKey is NNCLYOCRYBRSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6OS/c10-7(16)5-3-13-15(4-5)9-6(8(11)17)1-2-12-14-9/h1-4H,(H2,10,16)(H2,11,17).
What are the key properties of 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide?
1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide has a molecular weight of 248.27 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioylpyridazin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 80511607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).