2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide

C12H18N4OS — CID 114395766

IUPAC2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide
SMILESCC(Cn1ncc(N2CCCC2)cc1=O)C(N)=S
InChIInChI=1S/C12H18N4OS/c1-9(12(13)18)8-16-11(17)6-10(7-14-16)15-4-2-3-5-15/h6-7,9H,2-5,8H2,1H3,(H2,13,18)
InChIKeyNNDDNULIUGCDIA-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.77
Rot. Bonds4

About 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide

2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide (PubChem CID 114395766) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide
PubChem CID114395766
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide
SMILESCC(Cn1ncc(N2CCCC2)cc1=O)C(N)=S
InChIInChI=1S/C12H18N4OS/c1-9(12(13)18)8-16-11(17)6-10(7-14-16)15-4-2-3-5-15/h6-7,9H,2-5,8H2,1H3,(H2,13,18)
InChIKeyNNDDNULIUGCDIA-UHFFFAOYSA-N
XLogP0.77
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.77
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

N-ethyl-N-methyl-N'-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}sulfamide
CID 70768852
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 103366652
3,3,3-Trifluoro-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]propanethioamide
CID 103369001
2-[[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369002
2-[[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369003
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369004
3,3,3-Trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
CID 103369005
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(ethylthio)ethyl]pyridazin-3(2H)-one
CID 45220667
N~3~-acetyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-beta-alaninamide
CID 70711027
N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(propylthio)acetamide
CID 70714510
5-(3-{[(1-ethylpropyl)amino]methyl}-1-pyrrolidinyl)-2-methyl-3(2H)-pyridazinone
CID 70720970
N,N-diethyl-N'-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}sulfamide
CID 70767788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide (CID 114395766) is 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide is CC(Cn1ncc(N2CCCC2)cc1=O)C(N)=S.
What is the InChIKey of 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide?
The InChIKey is NNDDNULIUGCDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-9(12(13)18)8-16-11(17)6-10(7-14-16)15-4-2-3-5-15/h6-7,9H,2-5,8H2,1H3,(H2,13,18).
What are the key properties of 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide?
2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide has a molecular weight of 266.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanethioamide is sourced from PubChem (CID 114395766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).