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

C12H25ClN2OS — CID 119471231

IUPAC2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCNCC1C.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-4-5-8-16-11(3)12(15)14-7-6-13-9-10(14)2;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyRTLLXMSVAPLQAQ-UHFFFAOYSA-N
MW280.87 g/mol
LogP2.15
Rot. Bonds5

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

2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 119471231) has the molecular formula C12H25ClN2OS and a molecular weight of 280.87 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID119471231
Molecular FormulaC12H25ClN2OS
Molecular Weight280.87 g/mol
Exact Mass280.14
IUPAC Name2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCNCC1C.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-4-5-8-16-11(3)12(15)14-7-6-13-9-10(14)2;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyRTLLXMSVAPLQAQ-UHFFFAOYSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.87
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-1-(2-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

2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119470581
2-ethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 50999951
2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735966
2-ethyl-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 82756442
(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride
CID 130757949
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292
2-(2,5-dimethylpyrrolidin-1-yl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672063
2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472598
butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
ethyl 2-methylpiperazine-1-carboxylate;hydrochloride
CID 118918526

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 119471231) is 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is CCCCSC(C)C(=O)N1CCNCC1C.Cl.
What is the InChIKey of 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is RTLLXMSVAPLQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-4-5-8-16-11(3)12(15)14-7-6-13-9-10(14)2;/h10-11,13H,4-9H2,1-3H3;1H.
What are the key properties of 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride?
2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 280.87 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119471231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).