2-(3-aminopropylamino)ethanethiol;hydrochloride

C5H15ClN2S — CID 54600690

IUPAC2-(3-aminopropylamino)ethanethiol;hydrochloride
SMILESCl.NCCCNCCS
InChIInChI=1S/C5H14N2S.ClH/c6-2-1-3-7-4-5-8;/h7-8H,1-6H2;1H
InChIKeyRRMZODVUMRSYGQ-UHFFFAOYSA-N
MW170.71 g/mol
LogP0.28
Rot. Bonds5

About 2-(3-aminopropylamino)ethanethiol;hydrochloride

2-(3-aminopropylamino)ethanethiol;hydrochloride (PubChem CID 54600690) has the molecular formula C5H15ClN2S and a molecular weight of 170.71 g/mol. Its IUPAC name is 2-(3-aminopropylamino)ethanethiol;hydrochloride.

Molecular Properties

Compound Name2-(3-aminopropylamino)ethanethiol;hydrochloride
PubChem CID54600690
Molecular FormulaC5H15ClN2S
Molecular Weight170.71 g/mol
Exact Mass170.06
IUPAC Name2-(3-aminopropylamino)ethanethiol;hydrochloride
SMILESCl.NCCCNCCS
InChIInChI=1S/C5H14N2S.ClH/c6-2-1-3-7-4-5-8;/h7-8H,1-6H2;1H
InChIKeyRRMZODVUMRSYGQ-UHFFFAOYSA-N
XLogP0.28
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.71
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-aminopropylamino)ethanethiol;hydrochloride?
The IUPAC name of 2-(3-aminopropylamino)ethanethiol;hydrochloride (CID 54600690) is 2-(3-aminopropylamino)ethanethiol;hydrochloride.
What is the SMILES notation for 2-(3-aminopropylamino)ethanethiol;hydrochloride?
The canonical SMILES for 2-(3-aminopropylamino)ethanethiol;hydrochloride is Cl.NCCCNCCS.
What is the InChIKey of 2-(3-aminopropylamino)ethanethiol;hydrochloride?
The InChIKey is RRMZODVUMRSYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2S.ClH/c6-2-1-3-7-4-5-8;/h7-8H,1-6H2;1H.
What are the key properties of 2-(3-aminopropylamino)ethanethiol;hydrochloride?
2-(3-aminopropylamino)ethanethiol;hydrochloride has a molecular weight of 170.71 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)ethanethiol;hydrochloride is sourced from PubChem (CID 54600690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).