3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide

C9H13N3OS — CID 57085789

IUPAC3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
SMILESCC(C)(CC(N)=S)n1ncccc1=O
InChIInChI=1S/C9H13N3OS/c1-9(2,6-7(10)14)12-8(13)4-3-5-11-12/h3-5H,6H2,1-2H3,(H2,10,14)
InChIKeySQLNSIPKYBHXCS-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.65
Rot. Bonds3

About 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide

3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide (PubChem CID 57085789) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
PubChem CID57085789
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
SMILESCC(C)(CC(N)=S)n1ncccc1=O
InChIInChI=1S/C9H13N3OS/c1-9(2,6-7(10)14)12-8(13)4-3-5-11-12/h3-5H,6H2,1-2H3,(H2,10,14)
InChIKeySQLNSIPKYBHXCS-UHFFFAOYSA-N
XLogP0.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(6-Oxopyridazin-1(6H)-yl)propanethioamide
CID 12787569
N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787570
3-(6-Oxopyridazin-1-yl)butanethioamide
CID 12787572
N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
CID 12787574
2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787575
3-Methyl-3-(6-oxopyridazin-1-yl)butanamide
CID 57324656
5-(6-Oxopyridazin-1-yl)pentanethioamide
CID 62849428
4-(6-Oxopyridazin-1-yl)butanethioamide
CID 62851195
2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
CID 65249293
2-(1-Amino-2-methylbutan-2-yl)pyridazin-3-one
CID 82503881

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide (CID 57085789) is 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide is CC(C)(CC(N)=S)n1ncccc1=O.
What is the InChIKey of 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is SQLNSIPKYBHXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-9(2,6-7(10)14)12-8(13)4-3-5-11-12/h3-5H,6H2,1-2H3,(H2,10,14).
What are the key properties of 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 57085789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).