2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide

C11H17N3OS — CID 106548731

IUPAC2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
SMILESCc1cnn(CCC(C)(C)C(N)=S)c(=O)c1
InChIInChI=1S/C11H17N3OS/c1-8-6-9(15)14(13-7-8)5-4-11(2,3)10(12)16/h6-7H,4-5H2,1-3H3,(H2,12,16)
InChIKeyHCKVDPZTRRGZCU-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.25
Rot. Bonds4

About 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide

2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide (PubChem CID 106548731) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
PubChem CID106548731
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
SMILESCc1cnn(CCC(C)(C)C(N)=S)c(=O)c1
InChIInChI=1S/C11H17N3OS/c1-8-6-9(15)14(13-7-8)5-4-11(2,3)10(12)16/h6-7H,4-5H2,1-3H3,(H2,12,16)
InChIKeyHCKVDPZTRRGZCU-UHFFFAOYSA-N
XLogP1.25
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.25
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

2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
CID 65249293
2,2-Dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide
CID 65259550
2-(5-Amino-4,4-dimethylpentyl)-5-methylpyridazin-3-one
CID 106548354
2-(4-Amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548356
2-(4-Methyl-6-oxopyridazin-1-yl)ethanethioamide
CID 106548704
2-Methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
CID 106548712
5-(4-Methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548716
4-(4-Methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548721
3-(4-Methyl-6-oxopyridazin-1-yl)propanethioamide
CID 106548723
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548724
2-[1-[(4-Methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 106548732
2-[3,3-Dimethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
CID 106549184

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide (CID 106548731) is 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide is Cc1cnn(CCC(C)(C)C(N)=S)c(=O)c1.
What is the InChIKey of 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is HCKVDPZTRRGZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-8-6-9(15)14(13-7-8)5-4-11(2,3)10(12)16/h6-7H,4-5H2,1-3H3,(H2,12,16).
What are the key properties of 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 239.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 106548731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).