3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride

C16H25ClN2OS — CID 119579457

IUPAC3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCc1ccc(SCCC(=O)N2CCNC(C)C2)cc1C.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12-4-5-15(10-13(12)2)20-9-6-16(19)18-8-7-17-14(3)11-18;/h4-5,10,14,17H,6-9,11H2,1-3H3;1H
InChIKeyWZFCZZQROXBTTK-UHFFFAOYSA-N
MW328.91 g/mol
LogP3.03
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride

3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 119579457) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID119579457
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCc1ccc(SCCC(=O)N2CCNC(C)C2)cc1C.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12-4-5-15(10-13(12)2)20-9-6-16(19)18-8-7-17-14(3)11-18;/h4-5,10,14,17H,6-9,11H2,1-3H3;1H
InChIKeyWZFCZZQROXBTTK-UHFFFAOYSA-N
XLogP3.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579461
4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
CID 63078512
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
3-(3,4-dimethylphenyl)sulfanyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389031

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 119579457) is 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride is Cc1ccc(SCCC(=O)N2CCNC(C)C2)cc1C.Cl.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is WZFCZZQROXBTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-12-4-5-15(10-13(12)2)20-9-6-16(19)18-8-7-17-14(3)11-18;/h4-5,10,14,17H,6-9,11H2,1-3H3;1H.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119579457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).