2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide

C10H13N3OS — CID 65496405

IUPAC2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(Cn2ncccc2=O)CC1
InChIInChI=1S/C10H13N3OS/c11-8(15)6-10(3-4-10)7-13-9(14)2-1-5-12-13/h1-2,5H,3-4,6-7H2,(H2,11,15)
InChIKeyGOMYNBYAQUOZJJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.70
Rot. Bonds4

About 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65496405) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65496405
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(Cn2ncccc2=O)CC1
InChIInChI=1S/C10H13N3OS/c11-8(15)6-10(3-4-10)7-13-9(14)2-1-5-12-13/h1-2,5H,3-4,6-7H2,(H2,11,15)
InChIKeyGOMYNBYAQUOZJJ-UHFFFAOYSA-N
XLogP0.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.70
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 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 65496405) is 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(Cn2ncccc2=O)CC1.
What is the InChIKey of 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is GOMYNBYAQUOZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c11-8(15)6-10(3-4-10)7-13-9(14)2-1-5-12-13/h1-2,5H,3-4,6-7H2,(H2,11,15).
What are the key properties of 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 223.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).