2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol

C9H20N2S — CID 103073185

IUPAC2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CCN(C)C
InChIInChI=1S/C9H20N2S/c1-9(8-12)7-11(4)6-5-10(2)3/h12H,1,5-8H2,2-4H3
InChIKeyLPMAEXGIXNVIGV-UHFFFAOYSA-N
MW188.34 g/mol
LogP0.97
Rot. Bonds6

About 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol

2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol (PubChem CID 103073185) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol
PubChem CID103073185
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CCN(C)C
InChIInChI=1S/C9H20N2S/c1-9(8-12)7-11(4)6-5-10(2)3/h12H,1,5-8H2,2-4H3
InChIKeyLPMAEXGIXNVIGV-UHFFFAOYSA-N
XLogP0.97
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
4-[2-(Dimethylamino)ethyl-methylamino]but-2-ene-1-thiol
CID 80018747
4-[2-(Dimethylamino)ethyl-propylamino]but-2-ene-1-thiol
CID 80019542
4-[2-(Dimethylamino)ethyl-(2-methylpropyl)amino]but-2-ene-1-thiol
CID 80020438
2-[(3,4-Dimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073159
2-[(4-Butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073161
2-[[4-(2-Methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073162
2-[[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073164
2-[(4-Ethyl-3-methylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073169
2-[(3-Ethyl-4-methylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073175
2-[(3,3,4-Trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073182
2-[[3-(Dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol
CID 103073187

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol (CID 103073185) is 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CCN(C)C.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol?
The InChIKey is LPMAEXGIXNVIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-9(8-12)7-11(4)6-5-10(2)3/h12H,1,5-8H2,2-4H3.
What are the key properties of 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol?
2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol has a molecular weight of 188.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).