2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

C13H19N3OS — CID 79133789

IUPAC2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3OS/c1-15-5-7-16(8-6-15)13(17)10-18-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3
InChIKeyCSYOQJURRHMYBQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.13
Rot. Bonds3

About 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 79133789) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID79133789
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3OS/c1-15-5-7-16(8-6-15)13(17)10-18-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3
InChIKeyCSYOQJURRHMYBQ-UHFFFAOYSA-N
XLogP1.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 18894944
2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 104590537
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 64664246
2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 82841279
2-(4-amino-2-fluorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 43303794
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
3-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 119849558
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (CID 79133789) is 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2cccc(N)c2)CC1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CSYOQJURRHMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-15-5-7-16(8-6-15)13(17)10-18-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3.
What are the key properties of 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 265.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 79133789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).