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

C13H18N4OS — CID 81054010

IUPAC2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide
SMILESCc1cc(N2CCN(C)C(=O)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H18N4OS/c1-8-6-10(12(13(14)19)9(2)15-8)17-5-4-16(3)11(18)7-17/h6H,4-5,7H2,1-3H3,(H2,14,19)
InChIKeyURRIYQJFKDIXGY-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.61
Rot. Bonds2

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

2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide (PubChem CID 81054010) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide
PubChem CID81054010
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide
SMILESCc1cc(N2CCN(C)C(=O)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H18N4OS/c1-8-6-10(12(13(14)19)9(2)15-8)17-5-4-16(3)11(18)7-17/h6H,4-5,7H2,1-3H3,(H2,14,19)
InChIKeyURRIYQJFKDIXGY-UHFFFAOYSA-N
XLogP0.61
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.61
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

2,6-dimethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbothioamide
CID 102889091
2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695491
4-(4-hydroxypiperidin-1-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81060329
2,6-dimethyl-4-(1,4-oxazepan-4-yl)pyridine-3-carbothioamide
CID 81054283
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81115324
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylpyridine-3-carbothioamide
CID 81060692
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
CID 81035294
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
CID 112625491
2,6-dimethyl-4-piperazin-1-ylpyridine-3-carboxamide
CID 81050845
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
4-(6-amino-2-methylquinolin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102888389

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide (CID 81054010) is 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide is Cc1cc(N2CCN(C)C(=O)C2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide?
The InChIKey is URRIYQJFKDIXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8-6-10(12(13(14)19)9(2)15-8)17-5-4-16(3)11(18)7-17/h6H,4-5,7H2,1-3H3,(H2,14,19).
What are the key properties of 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide?
2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide has a molecular weight of 278.38 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-methyl-3-oxopiperazin-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 81054010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).