2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine

C18H46N6S3 — CID 159126670

IUPAC2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine
SMILESCNCCCNCCS.CNCCCNCCSSCCNCCCNC
InChIInChI=1S/C12H30N4S2.C6H16N2S/c1-13-5-3-7-15-9-11-17-18-12-10-16-8-4-6-14-2;1-7-3-2-4-8-5-6-9/h13-16H,3-12H2,1-2H3;7-9H,2-6H2,1H3
InChIKeyKGJDLFVMKUZBAP-UHFFFAOYSA-N
MW442.81 g/mol
LogP0.88
Rot. Bonds21

About 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine

2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine (PubChem CID 159126670) has the molecular formula C18H46N6S3 and a molecular weight of 442.81 g/mol. Its IUPAC name is 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine
PubChem CID159126670
Molecular FormulaC18H46N6S3
Molecular Weight442.81 g/mol
Exact Mass442.29
IUPAC Name2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine
SMILESCNCCCNCCS.CNCCCNCCSSCCNCCCNC
InChIInChI=1S/C12H30N4S2.C6H16N2S/c1-13-5-3-7-15-9-11-17-18-12-10-16-8-4-6-14-2;1-7-3-2-4-8-5-6-9/h13-16H,3-12H2,1-2H3;7-9H,2-6H2,1H3
InChIKeyKGJDLFVMKUZBAP-UHFFFAOYSA-N
XLogP0.88
TPSA72.18 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.81
LogP ≤ 50.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(3-aminopropylamino)ethyl)disulfide
CID 115059
N-ethyl-N'-[3-[3-(2-ethylsulfanylethylamino)propylamino]propyl]propane-1,3-diamine
CID 16047888
N,N'-bis[3-(2-ethylsulfanylethylamino)propyl]propane-1,3-diamine
CID 16047887
2-Propanethiol, 1-((3-aminopropyl)amino)-
CID 3078317
1,3-Propanediamine, N,N''-((bis(3-methylbutyl)germanylene)bis(thio(2-methyl-2,1-ethanediyl))bis-
CID 16684693
N'-[2-[1-(5-aminopentylamino)propan-2-yldisulfanyl]propyl]pentane-1,5-diamine
CID 44456436
S-2-(3-methylaminopropylamino)ethanethiol
CID 146673
Thiospermine
CID 139592959
2-{[3-(Diethylamino)propyl]amino}ethanethiol
CID 262971
2,14-Dithio-6,10-diazapentadecane
CID 129760666
2,12-Dithio-5,9-diazatridecane
CID 129760667
N,N''-(Dithiodi-3,1-propanediyl)bis(N'-methyl-1,3-propanediamine)
CID 177312

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine?
The IUPAC name of 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine (CID 159126670) is 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine.
What is the SMILES notation for 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine?
The canonical SMILES for 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine is CNCCCNCCS.CNCCCNCCSSCCNCCCNC.
What is the InChIKey of 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine?
The InChIKey is KGJDLFVMKUZBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N4S2.C6H16N2S/c1-13-5-3-7-15-9-11-17-18-12-10-16-8-4-6-14-2;1-7-3-2-4-8-5-6-9/h13-16H,3-12H2,1-2H3;7-9H,2-6H2,1H3.
What are the key properties of 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine?
2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine has a molecular weight of 442.81 g/mol, XLogP of 0.88, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propylamino]ethanethiol;N-methyl-N'-[2-[2-[3-(methylamino)propylamino]ethyldisulfanyl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 159126670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).