2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone

C14H19BrN2OS — CID 119470906

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
SMILESCc1cc(Br)ccc1SCC(=O)N1CCNCC1C
InChIInChI=1S/C14H19BrN2OS/c1-10-7-12(15)3-4-13(10)19-9-14(18)17-6-5-16-8-11(17)2/h3-4,7,11,16H,5-6,8-9H2,1-2H3
InChIKeyXXRYPPWQUBDLJO-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.67
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone

2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone (PubChem CID 119470906) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
PubChem CID119470906
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
SMILESCc1cc(Br)ccc1SCC(=O)N1CCNCC1C
InChIInChI=1S/C14H19BrN2OS/c1-10-7-12(15)3-4-13(10)19-9-14(18)17-6-5-16-8-11(17)2/h3-4,7,11,16H,5-6,8-9H2,1-2H3
InChIKeyXXRYPPWQUBDLJO-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
1-(2-methylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 62672588
2-(4-hydroxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119470861
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551142
5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119471985
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone (CID 119470906) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone is Cc1cc(Br)ccc1SCC(=O)N1CCNCC1C.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone?
The InChIKey is XXRYPPWQUBDLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-10-7-12(15)3-4-13(10)19-9-14(18)17-6-5-16-8-11(17)2/h3-4,7,11,16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone?
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone has a molecular weight of 343.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 119470906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).