3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one

C14H19BrN2OS — CID 119473732

IUPAC3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
SMILESCC1CNCCN1C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2OS/c1-11-10-16-7-8-17(11)14(18)6-9-19-13-4-2-12(15)3-5-13/h2-5,11,16H,6-10H2,1H3
InChIKeyIMZHHMXXIHOISD-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.75
Rot. Bonds4

About 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one

3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one (PubChem CID 119473732) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
PubChem CID119473732
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
SMILESCC1CNCCN1C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2OS/c1-11-10-16-7-8-17(11)14(18)6-9-19-13-4-2-12(15)3-5-13/h2-5,11,16H,6-10H2,1H3
InChIKeyIMZHHMXXIHOISD-UHFFFAOYSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119470273
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
2-(4-hydroxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119470861
1-(2-methylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 62672588
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 124571632
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119470906
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905
3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
CID 97091456
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one (CID 119473732) is 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one is CC1CNCCN1C(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
The InChIKey is IMZHHMXXIHOISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-11-10-16-7-8-17(11)14(18)6-9-19-13-4-2-12(15)3-5-13/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one?
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one has a molecular weight of 343.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119473732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).