N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride

C8H22Cl2N2S — CID 45261813

IUPACN'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride
SMILESCC(C)SCCNCCCN.Cl.Cl
InChIInChI=1S/C8H20N2S.2ClH/c1-8(2)11-7-6-10-5-3-4-9;;/h8,10H,3-7,9H2,1-2H3;2*1H
InChIKeyBWXPXIOISSSLOT-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.91
Rot. Bonds7

About N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride

N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride (PubChem CID 45261813) has the molecular formula C8H22Cl2N2S and a molecular weight of 249.25 g/mol. Its IUPAC name is N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride
PubChem CID45261813
Molecular FormulaC8H22Cl2N2S
Molecular Weight249.25 g/mol
Exact Mass248.09
IUPAC NameN'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride
SMILESCC(C)SCCNCCCN.Cl.Cl
InChIInChI=1S/C8H20N2S.2ClH/c1-8(2)11-7-6-10-5-3-4-9;;/h8,10H,3-7,9H2,1-2H3;2*1H
InChIKeyBWXPXIOISSSLOT-UHFFFAOYSA-N
XLogP1.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N'-(2-ethylsulfanylethyl)propane-1,3-diamine;dihydrochloride
CID 45261777
N'-(2-propylsulfanylethyl)propane-1,3-diamine;dihydrochloride
CID 45261789
N'-(2-propylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 45261792
N'-(2-propan-2-ylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 45261807
N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride
CID 45261816
N'-(2-cyclohexylsulfanylethyl)propane-1,3-diamine;dihydrochloride
CID 45261857
N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 45261859
3-(3-Methylaminopropylamino)propylmercaptan
CID 129036
1,5-Diaza-8-thia-nonane
CID 11252097
1,11-Dithia-4,8-diazacyclotetradecane
CID 432579

Frequently Asked Questions

What is the IUPAC name of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride (CID 45261813) is N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride is CC(C)SCCNCCCN.Cl.Cl.
What is the InChIKey of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The InChIKey is BWXPXIOISSSLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S.2ClH/c1-8(2)11-7-6-10-5-3-4-9;;/h8,10H,3-7,9H2,1-2H3;2*1H.
What are the key properties of N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride has a molecular weight of 249.25 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 45261813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).