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

C18H46N6S4 — CID 142296447

IUPAC3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
SMILESCCNCC(CS)NCC(CS)NCC.CNCC(CS)NCC(CS)NC
InChIInChI=1S/C10H25N3S2.C8H21N3S2/c1-3-11-5-9(7-14)13-6-10(8-15)12-4-2;1-9-3-8(6-13)11-4-7(5-12)10-2/h9-15H,3-8H2,1-2H3;7-13H,3-6H2,1-2H3
InChIKeyATGFQPRTRYHETA-UHFFFAOYSA-N
MW474.88 g/mol
LogP0.00
Rot. Bonds18

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

3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol (PubChem CID 142296447) has the molecular formula C18H46N6S4 and a molecular weight of 474.88 g/mol. Its IUPAC name is 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
PubChem CID142296447
Molecular FormulaC18H46N6S4
Molecular Weight474.88 g/mol
Exact Mass474.27
IUPAC Name3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
SMILESCCNCC(CS)NCC(CS)NCC.CNCC(CS)NCC(CS)NC
InChIInChI=1S/C10H25N3S2.C8H21N3S2/c1-3-11-5-9(7-14)13-6-10(8-15)12-4-2;1-9-3-8(6-13)11-4-7(5-12)10-2/h9-15H,3-8H2,1-2H3;7-13H,3-6H2,1-2H3
InChIKeyATGFQPRTRYHETA-UHFFFAOYSA-N
XLogP0.00
TPSA72.18 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.88
LogP ≤ 50.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
CID 134314007
3-(Ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
CID 134314015
2-amino-3-[[(2S)-1-[[(2S)-1-amino-2-fluoropropan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]-2-fluoropropane-1-thiol
CID 134314031
(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 139308432
(2R)-3-(ethylamino)-2-fluoro-2-[[(2S)-2-fluoro-2-[3-[[(2R)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
CID 142296412
(2R)-3-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-fluoroethyl]amino]propane-1-thiol
CID 173813128
1-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]propane-2-thiol
CID 20551183
2-(3-Aminobutan-2-ylamino)ethanethiol
CID 20551214
2-[2-[Propan-2-yl(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 20625586
1,2-Dithia-5,8,11,14,17,20,23,26-octazacyclononacosane
CID 20634424
1-(2-Aminopropylamino)propane-2-thiol
CID 53646841

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
The IUPAC name of 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol (CID 142296447) is 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol.
What is the SMILES notation for 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
The canonical SMILES for 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol is CCNCC(CS)NCC(CS)NCC.CNCC(CS)NCC(CS)NC.
What is the InChIKey of 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
The InChIKey is ATGFQPRTRYHETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N3S2.C8H21N3S2/c1-3-11-5-9(7-14)13-6-10(8-15)12-4-2;1-9-3-8(6-13)11-4-7(5-12)10-2/h9-15H,3-8H2,1-2H3;7-13H,3-6H2,1-2H3.
What are the key properties of 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol?
3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol has a molecular weight of 474.88 g/mol, XLogP of 0.00, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 142296447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).