1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol

C9H24N4S — CID 20551183

IUPAC1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol
SMILESCC(S)CNCCNCCNCCN
InChIInChI=1S/C9H24N4S/c1-9(14)8-13-7-6-12-5-4-11-3-2-10/h9,11-14H,2-8,10H2,1H3
InChIKeyJOXSUZLNXYHREP-UHFFFAOYSA-N
MW220.39 g/mol
LogP-0.97
Rot. Bonds10

About 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol

1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol (PubChem CID 20551183) has the molecular formula C9H24N4S and a molecular weight of 220.39 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol
PubChem CID20551183
Molecular FormulaC9H24N4S
Molecular Weight220.39 g/mol
Exact Mass220.17
IUPAC Name1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol
SMILESCC(S)CNCCNCCNCCN
InChIInChI=1S/C9H24N4S/c1-9(14)8-13-7-6-12-5-4-11-3-2-10/h9,11-14H,2-8,10H2,1H3
InChIKeyJOXSUZLNXYHREP-UHFFFAOYSA-N
XLogP-0.97
TPSA62.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.39
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol?
The IUPAC name of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol (CID 20551183) is 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol.
What is the SMILES notation for 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol?
The canonical SMILES for 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol is CC(S)CNCCNCCNCCN.
What is the InChIKey of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol?
The InChIKey is JOXSUZLNXYHREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H24N4S/c1-9(14)8-13-7-6-12-5-4-11-3-2-10/h9,11-14H,2-8,10H2,1H3.
What are the key properties of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol?
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol has a molecular weight of 220.39 g/mol, XLogP of -0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]propane-2-thiol is sourced from PubChem (CID 20551183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).