2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide

C13H20N4O2S2 — CID 63336516

IUPAC2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(S(=O)(=O)CCc2ccccn2)CC1
InChIInChI=1S/C13H20N4O2S2/c14-13(20)11-16-6-8-17(9-7-16)21(18,19)10-4-12-3-1-2-5-15-12/h1-3,5H,4,6-11H2,(H2,14,20)
InChIKeyGXHVISCLNRXFAB-UHFFFAOYSA-N
MW328.46 g/mol
LogP-0.14
Rot. Bonds6

About 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide

2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336516) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide
PubChem CID63336516
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(S(=O)(=O)CCc2ccccn2)CC1
InChIInChI=1S/C13H20N4O2S2/c14-13(20)11-16-6-8-17(9-7-16)21(18,19)10-4-12-3-1-2-5-15-12/h1-3,5H,4,6-11H2,(H2,14,20)
InChIKeyGXHVISCLNRXFAB-UHFFFAOYSA-N
XLogP-0.14
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2-pyridin-2-ylethylsulfonyl)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

1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60864901
[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]methanol
CID 54878771
1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-ol
CID 63106619
1-(azetidin-3-yl)-4-(2-pyridin-2-ylethylsulfonyl)piperazine
CID 66202357
(3S)-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-3-ol
CID 79030740
ethyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylate
CID 23959675
1-(2-methoxyphenyl)-4-(2-pyridin-2-ylethylsulfonyl)piperazine
CID 3717888
5-(2-pyridin-2-ylethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213179
N-propyl-1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60865084
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
[4-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidin-3-yl]methanamine
CID 114960930
2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681749

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide (CID 63336516) is 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(S(=O)(=O)CCc2ccccn2)CC1.
What is the InChIKey of 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is GXHVISCLNRXFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c14-13(20)11-16-6-8-17(9-7-16)21(18,19)10-4-12-3-1-2-5-15-12/h1-3,5H,4,6-11H2,(H2,14,20).
What are the key properties of 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 328.46 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyridin-2-ylethylsulfonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).