2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol

C8H21N3S — CID 71470810

IUPAC2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol
SMILESCCN(CCS)CCNCCN
InChIInChI=1S/C8H21N3S/c1-2-11(7-8-12)6-5-10-4-3-9/h10,12H,2-9H2,1H3
InChIKeyNWTLWQWLEWLWFT-UHFFFAOYSA-N
MW191.34 g/mol
LogP-0.21
Rot. Bonds8

About 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol

2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol (PubChem CID 71470810) has the molecular formula C8H21N3S and a molecular weight of 191.34 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol
PubChem CID71470810
Molecular FormulaC8H21N3S
Molecular Weight191.34 g/mol
Exact Mass191.15
IUPAC Name2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol
SMILESCCN(CCS)CCNCCN
InChIInChI=1S/C8H21N3S/c1-2-11(7-8-12)6-5-10-4-3-9/h10,12H,2-9H2,1H3
InChIKeyNWTLWQWLEWLWFT-UHFFFAOYSA-N
XLogP-0.21
TPSA41.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol?
The IUPAC name of 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol (CID 71470810) is 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol is CCN(CCS)CCNCCN.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol?
The InChIKey is NWTLWQWLEWLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3S/c1-2-11(7-8-12)6-5-10-4-3-9/h10,12H,2-9H2,1H3.
What are the key properties of 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol?
2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol has a molecular weight of 191.34 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethyl-ethylamino]ethanethiol is sourced from PubChem (CID 71470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).