(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol

C13H28N2S — CID 102998711

IUPAC(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol
SMILESCCN(CC)CCCN(CC)C/C=C/CS
InChIInChI=1S/C13H28N2S/c1-4-14(5-2)11-9-12-15(6-3)10-7-8-13-16/h7-8,16H,4-6,9-13H2,1-3H3/b8-7+
InChIKeyOIDZIVDIMZBBDA-BQYQJAHWSA-N
MW244.45 g/mol
LogP2.53
Rot. Bonds10

About (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol

(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol (PubChem CID 102998711) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol
PubChem CID102998711
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol
SMILESCCN(CC)CCCN(CC)C/C=C/CS
InChIInChI=1S/C13H28N2S/c1-4-14(5-2)11-9-12-15(6-3)10-7-8-13-16/h7-8,16H,4-6,9-13H2,1-3H3/b8-7+
InChIKeyOIDZIVDIMZBBDA-BQYQJAHWSA-N
XLogP2.53
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.53
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

4-[Propyl(2,2,2-trifluoroethyl)amino]but-2-ene-1-thiol
CID 80020807
1-Propanethiol, 3-(methyl-2-propenylamino)-
CID 22567713
1-[Bis(prop-2-enyl)amino]ethanethiol
CID 23203075
3-[Bis(prop-2-enyl)amino]propane-1-thiol
CID 88127589
4-[Bis(prop-2-enyl)amino]butane-1-thiol
CID 88316902
1-methyl-2,5-dihydropyrrole;2-methyl-3H-1,2-thiazole
CID 143282413
1-[Pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol
CID 173113955
2-[[(E)-but-2-enyl]-prop-2-enylamino]ethanethiol
CID 13356755
4-[Ethyl(methyl)amino]but-2-ene-1-thiol
CID 80014019
4-[2,2-Dimethylpropyl(methyl)amino]but-2-ene-1-thiol
CID 80015496
3-[Ethyl(4-sulfanylbut-2-enyl)amino]-2-methylpropanenitrile
CID 80016108
3-[Propan-2-yl(4-sulfanylbut-2-enyl)amino]propanenitrile
CID 80016356

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol (CID 102998711) is (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol is CCN(CC)CCCN(CC)C/C=C/CS.
What is the InChIKey of (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol?
The InChIKey is OIDZIVDIMZBBDA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H28N2S/c1-4-14(5-2)11-9-12-15(6-3)10-7-8-13-16/h7-8,16H,4-6,9-13H2,1-3H3/b8-7+.
What are the key properties of (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol?
(E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol has a molecular weight of 244.45 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(diethylamino)propyl-ethylamino]but-2-ene-1-thiol is sourced from PubChem (CID 102998711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).