2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide

C11H17N3OS — CID 65259550

IUPAC2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide
SMILESCC(C)(CCCn1ncccc1=O)C(N)=S
InChIInChI=1S/C11H17N3OS/c1-11(2,10(12)16)6-4-8-14-9(15)5-3-7-13-14/h3,5,7H,4,6,8H2,1-2H3,(H2,12,16)
InChIKeyRCIGIYWMMPJWJY-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.34
Rot. Bonds5

About 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide

2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide (PubChem CID 65259550) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide
PubChem CID65259550
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide
SMILESCC(C)(CCCn1ncccc1=O)C(N)=S
InChIInChI=1S/C11H17N3OS/c1-11(2,10(12)16)6-4-8-14-9(15)5-3-7-13-14/h3,5,7H,4,6,8H2,1-2H3,(H2,12,16)
InChIKeyRCIGIYWMMPJWJY-UHFFFAOYSA-N
XLogP1.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.34
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 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide (CID 65259550) is 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide is CC(C)(CCCn1ncccc1=O)C(N)=S.
What is the InChIKey of 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide?
The InChIKey is RCIGIYWMMPJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-11(2,10(12)16)6-4-8-14-9(15)5-3-7-13-14/h3,5,7H,4,6,8H2,1-2H3,(H2,12,16).
What are the key properties of 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide?
2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide has a molecular weight of 239.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide is sourced from PubChem (CID 65259550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).