2-[bis(2-aminoethyl)amino]ethanethiol

C6H17N3S — CID 10937994

IUPAC2-[bis(2-aminoethyl)amino]ethanethiol
SMILESNCCN(CCN)CCS
InChIInChI=1S/C6H17N3S/c7-1-3-9(4-2-8)5-6-10/h10H,1-8H2
InChIKeyJXFNYLNRLQZSMW-UHFFFAOYSA-N
MW163.29 g/mol
LogP-0.86
Rot. Bonds6

About 2-[bis(2-aminoethyl)amino]ethanethiol

2-[bis(2-aminoethyl)amino]ethanethiol (PubChem CID 10937994) has the molecular formula C6H17N3S and a molecular weight of 163.29 g/mol. Its IUPAC name is 2-[bis(2-aminoethyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[bis(2-aminoethyl)amino]ethanethiol
PubChem CID10937994
Molecular FormulaC6H17N3S
Molecular Weight163.29 g/mol
Exact Mass163.11
IUPAC Name2-[bis(2-aminoethyl)amino]ethanethiol
SMILESNCCN(CCN)CCS
InChIInChI=1S/C6H17N3S/c7-1-3-9(4-2-8)5-6-10/h10H,1-8H2
InChIKeyJXFNYLNRLQZSMW-UHFFFAOYSA-N
XLogP-0.86
TPSA55.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-aminoethyl)amino]ethanethiol?
The IUPAC name of 2-[bis(2-aminoethyl)amino]ethanethiol (CID 10937994) is 2-[bis(2-aminoethyl)amino]ethanethiol.
What is the SMILES notation for 2-[bis(2-aminoethyl)amino]ethanethiol?
The canonical SMILES for 2-[bis(2-aminoethyl)amino]ethanethiol is NCCN(CCN)CCS.
What is the InChIKey of 2-[bis(2-aminoethyl)amino]ethanethiol?
The InChIKey is JXFNYLNRLQZSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N3S/c7-1-3-9(4-2-8)5-6-10/h10H,1-8H2.
What are the key properties of 2-[bis(2-aminoethyl)amino]ethanethiol?
2-[bis(2-aminoethyl)amino]ethanethiol has a molecular weight of 163.29 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-aminoethyl)amino]ethanethiol is sourced from PubChem (CID 10937994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).