2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol

C12H25N3S — CID 103073164

IUPAC2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-12(11-16)10-15-8-6-14(7-9-15)5-4-13(2)3/h16H,1,4-11H2,2-3H3
InChIKeyARTCGHRNFTVPHP-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.65
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol

2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol (PubChem CID 103073164) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol
PubChem CID103073164
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-12(11-16)10-15-8-6-14(7-9-15)5-4-13(2)3/h16H,1,4-11H2,2-3H3
InChIKeyARTCGHRNFTVPHP-UHFFFAOYSA-N
XLogP0.65
TPSA9.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol 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

1,4-Bis(2-methylprop-2-enyl)piperazine
CID 2047144
2-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073341
1-Methyl-4-(2-methylprop-2-enyl)piperazine
CID 52140503
1-Ethyl-4-(2-methylprop-2-enyl)piperazine
CID 52140573
1-(2-Methylprop-2-enyl)-4-propylpiperazine
CID 117783894
1-Methyl-4-(2-methylprop-2-enyl)piperazine;propane
CID 171515075
1-[4-(3-Methylidenepentyl)piperazin-1-yl]ethanethiol
CID 177986929
4-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]but-2-ene-1-thiol
CID 80007974
4-[4-(2-Methylpropyl)piperazin-1-yl]but-2-ene-1-thiol
CID 80008942
4-(4-Ethylpiperazin-1-yl)but-2-ene-1-thiol
CID 80017823
4-(4-Methylpiperazin-1-yl)but-2-ene-1-thiol
CID 80017903
4-(3,3,4-Trimethylpiperazin-1-yl)but-2-ene-1-thiol
CID 80018305

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol (CID 103073164) is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCN(CCN(C)C)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The InChIKey is ARTCGHRNFTVPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-12(11-16)10-15-8-6-14(7-9-15)5-4-13(2)3/h16H,1,4-11H2,2-3H3.
What are the key properties of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol?
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol has a molecular weight of 243.42 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).