3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol

C13H32N4S2 — CID 139308821

IUPAC3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol
SMILESCCNCC(CS)NCC(C)NCC(CS)NCC
InChIInChI=1S/C13H32N4S2/c1-4-14-7-12(9-18)17-6-11(3)16-8-13(10-19)15-5-2/h11-19H,4-10H2,1-3H3
InChIKeyOWGCXPCZWNQCRW-UHFFFAOYSA-N
MW308.56 g/mol
LogP0.37
Rot. Bonds13

About 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol

3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol (PubChem CID 139308821) has the molecular formula C13H32N4S2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol.

Molecular Properties

Compound Name3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol
PubChem CID139308821
Molecular FormulaC13H32N4S2
Molecular Weight308.56 g/mol
Exact Mass308.21
IUPAC Name3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol
SMILESCCNCC(CS)NCC(C)NCC(CS)NCC
InChIInChI=1S/C13H32N4S2/c1-4-14-7-12(9-18)17-6-11(3)16-8-13(10-19)15-5-2/h11-19H,4-10H2,1-3H3
InChIKeyOWGCXPCZWNQCRW-UHFFFAOYSA-N
XLogP0.37
TPSA48.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.56
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(ethylamino)propan-2-ylamino]-2-[2-(ethylamino)propylamino]propane-1-thiol
CID 142296449
(2R)-3-(ethylamino)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol
CID 134313993
(2S)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134313981
3-[1-(methylamino)propan-2-ylamino]-2-[2-(methylamino)propylamino]propane-1-thiol
CID 142296451
(2S)-3-(ethylamino)-2-(methylamino)propane-1-thiol
CID 89203328
(2S)-2-(methylamino)-3-[[(2S)-1-(methylamino)propan-2-yl]amino]propane-1-thiol
CID 134314000
2-N-ethyl-1-N-phosphanylpropane-1,2-diamine
CID 59810987
1-N-ethyl-2-N-propylpropane-1,2-diamine
CID 62569562
(2S)-3-(methylamino)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
CID 134314077
1-N,5-N-diethyl-2-methylhexane-1,5-diamine
CID 129202816
(2S)-3-(methylamino)-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propane-1-thiol;hydrochloride
CID 138708241
[[(2R)-1-(ethylamino)propan-2-yl]amino]methyl hypochlorite
CID 147260578

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol?
The IUPAC name of 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol (CID 139308821) is 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol.
What is the SMILES notation for 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol?
The canonical SMILES for 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol is CCNCC(CS)NCC(C)NCC(CS)NCC.
What is the InChIKey of 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol?
The InChIKey is OWGCXPCZWNQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N4S2/c1-4-14-7-12(9-18)17-6-11(3)16-8-13(10-19)15-5-2/h11-19H,4-10H2,1-3H3.
What are the key properties of 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol?
3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol has a molecular weight of 308.56 g/mol, XLogP of 0.37, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-[2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propylamino]propane-1-thiol is sourced from PubChem (CID 139308821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).