4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide

C12H16N4OS — CID 55154931

IUPAC4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide
SMILESCC(=O)N1CCN(c2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C12H16N4OS/c1-9(17)15-4-6-16(7-5-15)10-2-3-14-11(8-10)12(13)18/h2-3,8H,4-7H2,1H3,(H2,13,18)
InChIKeyCQCQWAIAZVOFSH-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.38
Rot. Bonds2

About 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide

4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide (PubChem CID 55154931) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide
PubChem CID55154931
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide
SMILESCC(=O)N1CCN(c2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C12H16N4OS/c1-9(17)15-4-6-16(7-5-15)10-2-3-14-11(8-10)12(13)18/h2-3,8H,4-7H2,1H3,(H2,13,18)
InChIKeyCQCQWAIAZVOFSH-UHFFFAOYSA-N
XLogP0.38
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.38
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

4-piperidin-1-ylpyridine-2-carbothioamide
CID 3002239
1-[4-[4-(azepan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209058
4-(4-acetylpiperazin-1-yl)-N-propan-2-ylpyridine-2-carboxamide
CID 109201306
4-(2-carbamoyl-4-pyridinyl)-N,N-dimethylpiperazine-1-carboxamide
CID 133313833
4-(4-acetylpiperazin-1-yl)-N-cyclopropylpyridine-2-carboxamide
CID 109201701
1-[4-(4-morpholin-4-ylpyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 109206574
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
4-(4-acetylpiperazin-1-yl)-N-cyclohexylpyridine-2-carboxamide
CID 109204747
4-(4-acetylpiperazin-1-yl)-N-(3,4-dimethylphenyl)pyridine-2-carboxamide
CID 109209202
4-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-2-carbothioamide
CID 55154937
4-(4-acetylpiperazin-1-yl)-N-(2,5-dichlorophenyl)pyridine-2-carboxamide
CID 109209263
4-(4-acetylpiperazin-1-yl)-N-(2-ethylphenyl)pyridine-2-carboxamide
CID 109209206

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide (CID 55154931) is 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide is CC(=O)N1CCN(c2ccnc(C(N)=S)c2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide?
The InChIKey is CQCQWAIAZVOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-9(17)15-4-6-16(7-5-15)10-2-3-14-11(8-10)12(13)18/h2-3,8H,4-7H2,1H3,(H2,13,18).
What are the key properties of 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide?
4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 55154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).