4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide

C12H18N4OS — CID 114395763

IUPAC4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide
SMILESNC(=S)CCCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C12H18N4OS/c13-11(18)4-3-7-16-12(17)8-10(9-14-16)15-5-1-2-6-15/h8-9H,1-7H2,(H2,13,18)
InChIKeyKPZIYNOGZSCSCT-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.91
Rot. Bonds5

About 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide

4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide (PubChem CID 114395763) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide
PubChem CID114395763
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide
SMILESNC(=S)CCCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C12H18N4OS/c13-11(18)4-3-7-16-12(17)8-10(9-14-16)15-5-1-2-6-15/h8-9H,1-7H2,(H2,13,18)
InChIKeyKPZIYNOGZSCSCT-UHFFFAOYSA-N
XLogP0.91
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.91
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

3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
CID 103369001
N-(6-oxo-1H-pyridazin-4-yl)acetamide;1-pyrrolidin-1-ylethanone
CID 171811048
2-[2-(Ethylaminomethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103073044
2-[2-(Propylaminomethyl)prop-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103073046
5-Amino-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103218227
5-(Methylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103218504
5-(Ethylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103218908
5-(Propan-2-ylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103219343
5-(Cyclopropylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103219722
5-(Propylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103220117
5-(Cyclobutylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103220475
5-(2-Aminoethylamino)-2-(3-pyrrolidin-1-ylpropyl)pyridazin-3-one
CID 103221032

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide?
The IUPAC name of 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide (CID 114395763) is 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide.
What is the SMILES notation for 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide?
The canonical SMILES for 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide is NC(=S)CCCn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide?
The InChIKey is KPZIYNOGZSCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c13-11(18)4-3-7-16-12(17)8-10(9-14-16)15-5-1-2-6-15/h8-9H,1-7H2,(H2,13,18).
What are the key properties of 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide?
4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide has a molecular weight of 266.37 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanethioamide is sourced from PubChem (CID 114395763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).