N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine

C9H23N3S — CID 20527709

IUPACN'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine
SMILESCCSCCCNCCNCCN
InChIInChI=1S/C9H23N3S/c1-2-13-9-3-5-11-7-8-12-6-4-10/h11-12H,2-10H2,1H3
InChIKeyGKJVHJFEABOEAO-UHFFFAOYSA-N
MW205.37 g/mol
LogP0.27
Rot. Bonds10

About N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine

N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine (PubChem CID 20527709) has the molecular formula C9H23N3S and a molecular weight of 205.37 g/mol. Its IUPAC name is N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine
PubChem CID20527709
Molecular FormulaC9H23N3S
Molecular Weight205.37 g/mol
Exact Mass205.16
IUPAC NameN'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine
SMILESCCSCCCNCCNCCN
InChIInChI=1S/C9H23N3S/c1-2-13-9-3-5-11-7-8-12-6-4-10/h11-12H,2-10H2,1H3
InChIKeyGKJVHJFEABOEAO-UHFFFAOYSA-N
XLogP0.27
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine (CID 20527709) is N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine is CCSCCCNCCNCCN.
What is the InChIKey of N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine?
The InChIKey is GKJVHJFEABOEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3S/c1-2-13-9-3-5-11-7-8-12-6-4-10/h11-12H,2-10H2,1H3.
What are the key properties of N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine?
N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine has a molecular weight of 205.37 g/mol, XLogP of 0.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-ethylsulfanylpropylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 20527709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).