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

C12H26N2S — CID 103073354

IUPAC2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCN(C)C)CC(C)C
InChIInChI=1S/C12H26N2S/c1-11(2)8-14(7-6-13(4)5)9-12(3)10-15/h11,15H,3,6-10H2,1-2,4-5H3
InChIKeyKHRRZJMWPBFPAU-UHFFFAOYSA-N
MW230.42 g/mol
LogP1.99
Rot. Bonds8

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

2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073354) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073354
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCN(C)C)CC(C)C
InChIInChI=1S/C12H26N2S/c1-11(2)8-14(7-6-13(4)5)9-12(3)10-15/h11,15H,3,6-10H2,1-2,4-5H3
InChIKeyKHRRZJMWPBFPAU-UHFFFAOYSA-N
XLogP1.99
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 51.99
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-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-N'-hydroxyethanimidamide
CID 76912572
2-(diethylaminomethyl)prop-2-ene-1-thiol
CID 103073208
N,N,N',N'-tetrakis(2-methylpropyl)ethane-1,2-diamine
CID 18709992
2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
CID 103073510
1-amino-3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-methylpropan-2-ol
CID 64818666
N,N'-bis[2-[bis(2-methylpropyl)amino]ethyl]-N,N'-bis(2-methylpropyl)ethane-1,2-diamine
CID 140903521
2-[methyl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
CID 103073312
2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol
CID 103073511
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-methylbutan-1-ol
CID 64828090
3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2,2-dimethylpropan-1-ol
CID 62271300
2-[[butyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073241
3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile
CID 103073412

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol (CID 103073354) is 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CCN(C)C)CC(C)C.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is KHRRZJMWPBFPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-11(2)8-14(7-6-13(4)5)9-12(3)10-15/h11,15H,3,6-10H2,1-2,4-5H3.
What are the key properties of 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 230.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).