2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

C14H19BrN2OS — CID 2972310

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSCc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2OS/c1-16-6-8-17(9-7-16)14(18)11-19-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyIQZXPGIWNANMPK-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.46
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 2972310) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID2972310
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSCc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2OS/c1-16-6-8-17(9-7-16)14(18)11-19-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyIQZXPGIWNANMPK-UHFFFAOYSA-N
XLogP2.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
CID 7365511
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-bromophenyl)methylsulfanyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 53278905
N-[2-(4-bromophenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 108902313
3-(5-bromo-2-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 175640093
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 113245348
3-(4-bromophenyl)-4-methyl-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 110355527
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452319

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 2972310) is 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSCc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IQZXPGIWNANMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-16-6-8-17(9-7-16)14(18)11-19-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 343.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2972310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).