2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide

C16H26N4S — CID 62776397

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCCC(C)N1CCN(c2nc(C)cc(C)c2C(N)=S)CC1
InChIInChI=1S/C16H26N4S/c1-5-13(4)19-6-8-20(9-7-19)16-14(15(17)21)11(2)10-12(3)18-16/h10,13H,5-9H2,1-4H3,(H2,17,21)
InChIKeyOCXFAWHIHXJCFH-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.25
Rot. Bonds4

About 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide

2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 62776397) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID62776397
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCCC(C)N1CCN(c2nc(C)cc(C)c2C(N)=S)CC1
InChIInChI=1S/C16H26N4S/c1-5-13(4)19-6-8-20(9-7-19)16-14(15(17)21)11(2)10-12(3)18-16/h10,13H,5-9H2,1-4H3,(H2,17,21)
InChIKeyOCXFAWHIHXJCFH-UHFFFAOYSA-N
XLogP2.25
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.25
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-(4-ethylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 61177677
[2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethyl-3-pyridinyl]methanamine
CID 62773611
2-(4,4-dimethylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 62930076
2-[4-(methoxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbothioamide
CID 63977859
2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 107404636
3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511238
2-(4-hydroxy-3-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 114678636
4-(4-butan-2-ylpiperazin-1-yl)-6-methylpyrimidin-2-amine
CID 80832150
2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 103533634
2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide
CID 17436858
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
2-(3-methoxy-4-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 102957969

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide (CID 62776397) is 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide is CCC(C)N1CCN(c2nc(C)cc(C)c2C(N)=S)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is OCXFAWHIHXJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-5-13(4)19-6-8-20(9-7-19)16-14(15(17)21)11(2)10-12(3)18-16/h10,13H,5-9H2,1-4H3,(H2,17,21).
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 306.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 62776397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).