2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine

C15H40N6S3 — CID 158867381

IUPAC2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine
SMILESNCCCNCCS.NCCCNCCS(=S)CCNCCCN
InChIInChI=1S/C10H26N4S2.C5H14N2S/c11-3-1-5-13-7-9-16(15)10-8-14-6-2-4-12;6-2-1-3-7-4-5-8/h13-14H,1-12H2;7-8H,1-6H2
InChIKeyJBKIJJQOWNENRZ-UHFFFAOYSA-N
MW400.73 g/mol
LogP-1.20
Rot. Bonds17

About 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine

2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine (PubChem CID 158867381) has the molecular formula C15H40N6S3 and a molecular weight of 400.73 g/mol. Its IUPAC name is 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine
PubChem CID158867381
Molecular FormulaC15H40N6S3
Molecular Weight400.73 g/mol
Exact Mass400.25
IUPAC Name2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine
SMILESNCCCNCCS.NCCCNCCS(=S)CCNCCCN
InChIInChI=1S/C10H26N4S2.C5H14N2S/c11-3-1-5-13-7-9-16(15)10-8-14-6-2-4-12;6-2-1-3-7-4-5-8/h13-14H,1-12H2;7-8H,1-6H2
InChIKeyJBKIJJQOWNENRZ-UHFFFAOYSA-N
XLogP-1.20
TPSA114.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.73
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylamino)ethanethiol;chloro hypochlorite
CID 162166216
5-(3-aminopropylamino)pentane-1-thiol
CID 71726582
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine
CID 141005040
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine?
The IUPAC name of 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine (CID 158867381) is 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine.
What is the SMILES notation for 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine?
The canonical SMILES for 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine is NCCCNCCS.NCCCNCCS(=S)CCNCCCN.
What is the InChIKey of 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine?
The InChIKey is JBKIJJQOWNENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4S2.C5H14N2S/c11-3-1-5-13-7-9-16(15)10-8-14-6-2-4-12;6-2-1-3-7-4-5-8/h13-14H,1-12H2;7-8H,1-6H2.
What are the key properties of 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine?
2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine has a molecular weight of 400.73 g/mol, XLogP of -1.20, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)ethanethiol;N'-[2-[2-(3-aminopropylamino)ethylsulfinothioyl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 158867381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).