2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

C11H23N3OS — CID 66232847

IUPAC2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)CCSCC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H23N3OS/c1-10(12)3-8-16-9-11(15)14-6-4-13(2)5-7-14/h10H,3-9,12H2,1-2H3
InChIKeyLHEZSRXRPJPNBK-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.23
Rot. Bonds5

About 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 66232847) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID66232847
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)CCSCC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H23N3OS/c1-10(12)3-8-16-9-11(15)14-6-4-13(2)5-7-14/h10H,3-9,12H2,1-2H3
InChIKeyLHEZSRXRPJPNBK-UHFFFAOYSA-N
XLogP0.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
CID 82892012
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66136593
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
4-amino-1-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560567
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 103895763
2-(1-hydroxypropan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 115776841
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 103976457

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 66232847) is 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CC(N)CCSCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is LHEZSRXRPJPNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-10(12)3-8-16-9-11(15)14-6-4-13(2)5-7-14/h10H,3-9,12H2,1-2H3.
What are the key properties of 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 245.39 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66232847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).