2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol

C10H22N2S — CID 103073187

IUPAC2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CCCN(C)C
InChIInChI=1S/C10H22N2S/c1-10(9-13)8-12(4)7-5-6-11(2)3/h13H,1,5-9H2,2-4H3
InChIKeyNXLKLDPAVKBYJP-UHFFFAOYSA-N
MW202.37 g/mol
LogP1.36
Rot. Bonds7

About 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol

2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol (PubChem CID 103073187) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol
PubChem CID103073187
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC Name2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CCCN(C)C
InChIInChI=1S/C10H22N2S/c1-10(9-13)8-12(4)7-5-6-11(2)3/h13H,1,5-9H2,2-4H3
InChIKeyNXLKLDPAVKBYJP-UHFFFAOYSA-N
XLogP1.36
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 51.36
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

2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073357
(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
S-[(E)-3-[ethyl(methyl)amino]-2-methylprop-1-enyl]thiohydroxylamine
CID 89243544
(1-Butylazetidin-3-ylidene)methylsulfanium
CID 142624926
4-[3-(Dimethylamino)propyl-methylamino]but-2-ene-1-thiol
CID 80017760
(E)-4-[3-(dimethylamino)propyl-ethylamino]but-2-ene-1-thiol
CID 102998689
(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol
CID 102998711
N'-methyl-2-methylidene-N'-(2-methylsulfanylethyl)propane-1,3-diamine
CID 103071183
2-[[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073164
2-[[Methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]prop-2-ene-1-thiol
CID 103073171
2-[[2-(Dimethylamino)ethyl-methylamino]methyl]prop-2-ene-1-thiol
CID 103073185
2-[[Methyl(2-methylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073189

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol (CID 103073187) is 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CCCN(C)C.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol?
The InChIKey is NXLKLDPAVKBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-10(9-13)8-12(4)7-5-6-11(2)3/h13H,1,5-9H2,2-4H3.
What are the key properties of 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol?
2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol has a molecular weight of 202.37 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propyl-methylamino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).