2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol

C14H34N4S2 — CID 166890518

IUPAC2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol
SMILESCCNCC(CS)CNCCCNCC(CS)CNC
InChIInChI=1S/C14H34N4S2/c1-3-16-8-14(12-20)10-18-6-4-5-17-9-13(11-19)7-15-2/h13-20H,3-12H2,1-2H3
InChIKeyOTYHOTFDSVIFDG-UHFFFAOYSA-N
MW322.59 g/mol
LogP0.48
Rot. Bonds15

About 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol

2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol (PubChem CID 166890518) has the molecular formula C14H34N4S2 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol
PubChem CID166890518
Molecular FormulaC14H34N4S2
Molecular Weight322.59 g/mol
Exact Mass322.22
IUPAC Name2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol
SMILESCCNCC(CS)CNCCCNCC(CS)CNC
InChIInChI=1S/C14H34N4S2/c1-3-16-8-14(12-20)10-18-6-4-5-17-9-13(11-19)7-15-2/h13-20H,3-12H2,1-2H3
InChIKeyOTYHOTFDSVIFDG-UHFFFAOYSA-N
XLogP0.48
TPSA48.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.59
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol with MolForge

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Related Compounds

3-(methylamino)-2-(methylaminomethyl)propane-1-thiol;dihydrochloride
CID 56949687
4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]butane-1-thiol
CID 10129588
2-(butylaminomethyl)butane-1-thiol
CID 142660120
N-[3-(ethylamino)propyl]-N'-(2-ethylbutyl)butane-1,4-diamine
CID 58965152
(2S)-1-(ethylamino)-3-[3-[[(2S)-3-(ethylamino)-2-hydroxypropyl]amino]propylamino]propan-2-ol
CID 10356108
N-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 55209612
N-ethyl-N'-[3-[3-(2-methylpropylamino)propylamino]propyl]propane-1,3-diamine
CID 58965211
(2S)-3-(ethylamino)-2-(methylamino)propane-1-thiol
CID 89203328
N-ethyl-N'-[2-(methylamino)ethyl]propane-1,3-diamine
CID 170744113
N,2-diethylbutan-1-amine;hydrochloride
CID 171379469
N'-[3-(ethylamino)propyl]-N-[3-(methylamino)propyl]heptane-1,7-diamine
CID 19698839
ethane;2-ethyl-N-methylbutan-1-amine
CID 143337044

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol?
The IUPAC name of 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol (CID 166890518) is 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol?
The canonical SMILES for 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol is CCNCC(CS)CNCCCNCC(CS)CNC.
What is the InChIKey of 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol?
The InChIKey is OTYHOTFDSVIFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34N4S2/c1-3-16-8-14(12-20)10-18-6-4-5-17-9-13(11-19)7-15-2/h13-20H,3-12H2,1-2H3.
What are the key properties of 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol?
2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol has a molecular weight of 322.59 g/mol, XLogP of 0.48, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(ethylaminomethyl)-3-sulfanylpropyl]amino]propylamino]methyl]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 166890518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).