2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

C12H25N3S — CID 106427519

IUPAC2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNCCN1CCN(C)CC1
InChIInChI=1S/C12H25N3S/c1-3-11-16-12-5-13-4-6-15-9-7-14(2)8-10-15/h3,13H,1,4-12H2,2H3
InChIKeyCOQGQUWNKKVWDY-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.74
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine

2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (PubChem CID 106427519) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
PubChem CID106427519
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
SMILESC=CCSCCNCCN1CCN(C)CC1
InChIInChI=1S/C12H25N3S/c1-3-11-16-12-5-13-4-6-15-9-7-14(2)8-10-15/h3,13H,1,4-12H2,2H3
InChIKeyCOQGQUWNKKVWDY-UHFFFAOYSA-N
XLogP0.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-(piperazin-1-ylmethyl)-2,3-dihydro-1,3-thiazole
CID 138756773
1-(Prop-2-enylsulfanylmethyl)piperazine
CID 68130499
3,4-dihydro-2-piperazinomethyl-2H-(1,3)-thiazine
CID 131712935
1-(2H-thiet-2-yl)piperazine
CID 139929127
1-[(2Z)-2-methylsulfanylpenta-2,4-dienyl]piperazine
CID 142187961
Ethene;trimethyl(2-piperazin-1-ylethyl)-lambda4-sulfane
CID 143610301
N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 144977013
Prop-2-enyl piperazine-1-carbodithioate
CID 153529787
But-2-enyl piperazine-1-carbodithioate
CID 153529794
N'-(2,3-dihydro-1,4-dithiin-5-ylmethyl)-N-methylethane-1,2-diamine
CID 174292869
1-[2-[(1-Methylethyl)thio]ethyl]piperazine
CID 61684948
N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]prop-2-en-1-amine
CID 62553911

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine (CID 106427519) is 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is C=CCSCCNCCN1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
The InChIKey is COQGQUWNKKVWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-3-11-16-12-5-13-4-6-15-9-7-14(2)8-10-15/h3,13H,1,4-12H2,2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine?
2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine has a molecular weight of 243.42 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-(2-prop-2-enylsulfanylethyl)ethanamine is sourced from PubChem (CID 106427519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).