2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide

C14H20N4OS — CID 63605748

IUPAC2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N2CCNC(=O)C2(C)C)n1
InChIInChI=1S/C14H20N4OS/c1-8-7-9(2)17-12(10(8)11(15)20)18-6-5-16-13(19)14(18,3)4/h7H,5-6H2,1-4H3,(H2,15,20)(H,16,19)
InChIKeySQJONXLMPSTRJY-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.05
Rot. Bonds2

About 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide

2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 63605748) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID63605748
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N2CCNC(=O)C2(C)C)n1
InChIInChI=1S/C14H20N4OS/c1-8-7-9(2)17-12(10(8)11(15)20)18-6-5-16-13(19)14(18,3)4/h7H,5-6H2,1-4H3,(H2,15,20)(H,16,19)
InChIKeySQJONXLMPSTRJY-UHFFFAOYSA-N
XLogP1.05
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
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-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide (CID 63605748) is 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N2CCNC(=O)C2(C)C)n1.
What is the InChIKey of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is SQJONXLMPSTRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-8-7-9(2)17-12(10(8)11(15)20)18-6-5-16-13(19)14(18,3)4/h7H,5-6H2,1-4H3,(H2,15,20)(H,16,19).
What are the key properties of 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 63605748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).