N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine

C9H23N3S — CID 59934663

IUPACN-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine
SMILESCSCNCCCCNCCCN
InChIInChI=1S/C9H23N3S/c1-13-9-12-7-3-2-6-11-8-4-5-10/h11-12H,2-10H2,1H3
InChIKeyYTJNJFBJEAJZEF-UHFFFAOYSA-N
MW205.37 g/mol
LogP0.62
Rot. Bonds10

About N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine

N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine (PubChem CID 59934663) has the molecular formula C9H23N3S and a molecular weight of 205.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine
PubChem CID59934663
Molecular FormulaC9H23N3S
Molecular Weight205.37 g/mol
Exact Mass205.16
IUPAC NameN-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine
SMILESCSCNCCCCNCCCN
InChIInChI=1S/C9H23N3S/c1-13-9-12-7-3-2-6-11-8-4-5-10/h11-12H,2-10H2,1H3
InChIKeyYTJNJFBJEAJZEF-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dibutylazanium thiocyanate
CID 19875490
N'-[2-[2-(butylamino)ethyldisulfanyl]ethyl]propane-1,3-diamine
CID 57874662
2-[3-(Butylamino)propylamino]ethanethiol
CID 58687801
N'-(3-aminopropyl)-N,N'-bis(methylsulfanyl)butane-1,4-diamine
CID 88270665
N'-(1-methylsulfanylethyl)propane-1,3-diamine
CID 88531079
N-[3-(butylamino)propyl]-N-ethylthiohydroxylamine
CID 88966899
N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine
CID 123401769
N'-(methylsulfanylmethyl)propane-1,3-diamine
CID 123451473
N',N'-dimethyl-N-(methylsulfanylmethyl)propane-1,3-diamine
CID 123779361
disulfanylmethane;N-ethylbutan-1-amine;propane
CID 141790051
N-methyl-N'-[[3-(methylamino)propylamino]methylsulfanylmethyl]propane-1,3-diamine
CID 142025853
ethane;N-(methylsulfanylmethyl)butan-1-amine
CID 144268772

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine (CID 59934663) is N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine is CSCNCCCCNCCCN.
What is the InChIKey of N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine?
The InChIKey is YTJNJFBJEAJZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N3S/c1-13-9-12-7-3-2-6-11-8-4-5-10/h11-12H,2-10H2,1H3.
What are the key properties of N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine?
N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine has a molecular weight of 205.37 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-(methylsulfanylmethyl)butane-1,4-diamine is sourced from PubChem (CID 59934663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).