2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide

C13H19N3O2S2 — CID 79184815

IUPAC2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CC(N)=S)cc2)CC1
InChIInChI=1S/C13H19N3O2S2/c1-15-6-8-16(9-7-15)20(17,18)12-4-2-11(3-5-12)10-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)
InChIKeyWVXVTGKCPFHCRF-UHFFFAOYSA-N
MW313.45 g/mol
LogP0.45
Rot. Bonds4

About 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide

2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide (PubChem CID 79184815) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
PubChem CID79184815
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
SMILESCN1CCN(S(=O)(=O)c2ccc(CC(N)=S)cc2)CC1
InChIInChI=1S/C13H19N3O2S2/c1-15-6-8-16(9-7-15)20(17,18)12-4-2-11(3-5-12)10-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)
InChIKeyWVXVTGKCPFHCRF-UHFFFAOYSA-N
XLogP0.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 50.45
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-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
N'-hydroxy-4-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 46951796
2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
CID 104967500
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
2-[4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203713
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203709
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide (CID 79184815) is 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide is CN1CCN(S(=O)(=O)c2ccc(CC(N)=S)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide?
The InChIKey is WVXVTGKCPFHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-15-6-8-16(9-7-15)20(17,18)12-4-2-11(3-5-12)10-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide?
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide has a molecular weight of 313.45 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide is sourced from PubChem (CID 79184815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).