2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide

C13H18N4OS — CID 55203104

IUPAC2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide
SMILESCc1ccc(C(=O)N2CCN(CC(N)=S)CC2)cn1
InChIInChI=1S/C13H18N4OS/c1-10-2-3-11(8-15-10)13(18)17-6-4-16(5-7-17)9-12(14)19/h2-3,8H,4-7,9H2,1H3,(H2,14,19)
InChIKeyVIGMZGTUJFDFLK-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.43
Rot. Bonds3

About 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide

2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 55203104) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID55203104
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide
SMILESCc1ccc(C(=O)N2CCN(CC(N)=S)CC2)cn1
InChIInChI=1S/C13H18N4OS/c1-10-2-3-11(8-15-10)13(18)17-6-4-16(5-7-17)9-12(14)19/h2-3,8H,4-7,9H2,1H3,(H2,14,19)
InChIKeyVIGMZGTUJFDFLK-UHFFFAOYSA-N
XLogP0.43
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 43045355
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39991441
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 31112745
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336421
2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide
CID 103220794
(3-aminoazetidin-1-yl)-(6-methyl-3-pyridinyl)methanone
CID 63753826
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
(4-methylpiperazin-1-yl)-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 71396472
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 18147919

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide (CID 55203104) is 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide is Cc1ccc(C(=O)N2CCN(CC(N)=S)CC2)cn1.
What is the InChIKey of 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is VIGMZGTUJFDFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-2-3-11(8-15-10)13(18)17-6-4-16(5-7-17)9-12(14)19/h2-3,8H,4-7,9H2,1H3,(H2,14,19).
What are the key properties of 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 278.38 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 55203104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).