2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone

C13H19N3OS — CID 79143784

IUPAC2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone
SMILESCc1c(N)cccc1SCC(=O)N1CCNCC1
InChIInChI=1S/C13H19N3OS/c1-10-11(14)3-2-4-12(10)18-9-13(17)16-7-5-15-6-8-16/h2-4,15H,5-9,14H2,1H3
InChIKeyNBCQHVDUJQZKQX-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.10
Rot. Bonds3

About 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone

2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone (PubChem CID 79143784) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone
PubChem CID79143784
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone
SMILESCc1c(N)cccc1SCC(=O)N1CCNCC1
InChIInChI=1S/C13H19N3OS/c1-10-11(14)3-2-4-12(10)18-9-13(17)16-7-5-15-6-8-16/h2-4,15H,5-9,14H2,1H3
InChIKeyNBCQHVDUJQZKQX-UHFFFAOYSA-N
XLogP1.10
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 79144580
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39282675
2-(2-amino-5-methylphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 79143140
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
CID 61310486
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 119415276
2-(2-aminophenoxy)-1-piperazin-1-ylethanone
CID 82510509
2-(3-aminopyrazin-2-yl)sulfanyl-1-piperazin-1-ylethanone
CID 106679402
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone?
The IUPAC name of 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone (CID 79143784) is 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone is Cc1c(N)cccc1SCC(=O)N1CCNCC1.
What is the InChIKey of 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone?
The InChIKey is NBCQHVDUJQZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-11(14)3-2-4-12(10)18-9-13(17)16-7-5-15-6-8-16/h2-4,15H,5-9,14H2,1H3.
What are the key properties of 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone?
2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone has a molecular weight of 265.38 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone is sourced from PubChem (CID 79143784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).