2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride

C15H23ClN2OS — CID 119470581

IUPAC2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC(SCc1ccccc1)C(=O)N1CCNCC1C.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-12-10-16-8-9-17(12)15(18)13(2)19-11-14-6-4-3-5-7-14;/h3-7,12-13,16H,8-11H2,1-2H3;1H
InChIKeyNXQHGAXXWBBIQT-UHFFFAOYSA-N
MW314.88 g/mol
LogP2.55
Rot. Bonds4

About 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride

2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 119470581) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID119470581
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCC(SCc1ccccc1)C(=O)N1CCNCC1C.Cl
InChIInChI=1S/C15H22N2OS.ClH/c1-12-10-16-8-9-17(12)15(18)13(2)19-11-14-6-4-3-5-7-14;/h3-7,12-13,16H,8-11H2,1-2H3;1H
InChIKeyNXQHGAXXWBBIQT-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471231
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997771
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1-(2-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119471229
1-(2-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 62673993
1-(2-methylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 62672588
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119470085
3-amino-1-(2-methylpiperazin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 122151289
2-(2-bromophenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472199
2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119451901
1-[1-(2-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylurea
CID 119471640
2-(1-benzofuran-2-yl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471792
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 119470581) is 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is CC(SCc1ccccc1)C(=O)N1CCNCC1C.Cl.
What is the InChIKey of 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is NXQHGAXXWBBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c1-12-10-16-8-9-17(12)15(18)13(2)19-11-14-6-4-3-5-7-14;/h3-7,12-13,16H,8-11H2,1-2H3;1H.
What are the key properties of 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119470581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).