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

C11H20Cl2N2S — CID 45265197

IUPACN'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride
SMILESCl.Cl.NCCCNCCSc1ccccc1
InChIInChI=1S/C11H18N2S.2ClH/c12-7-4-8-13-9-10-14-11-5-2-1-3-6-11;;/h1-3,5-6,13H,4,7-10,12H2;2*1H
InChIKeyBBMDOWXDMIUDRY-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.56
Rot. Bonds7

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

N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride (PubChem CID 45265197) has the molecular formula C11H20Cl2N2S and a molecular weight of 283.27 g/mol. Its IUPAC name is N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride
PubChem CID45265197
Molecular FormulaC11H20Cl2N2S
Molecular Weight283.27 g/mol
Exact Mass282.07
IUPAC NameN'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride
SMILESCl.Cl.NCCCNCCSc1ccccc1
InChIInChI=1S/C11H18N2S.2ClH/c12-7-4-8-13-9-10-14-11-5-2-1-3-6-11;;/h1-3,5-6,13H,4,7-10,12H2;2*1H
InChIKeyBBMDOWXDMIUDRY-UHFFFAOYSA-N
XLogP2.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride (CID 45265197) is N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride is Cl.Cl.NCCCNCCSc1ccccc1.
What is the InChIKey of N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The InChIKey is BBMDOWXDMIUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S.2ClH/c12-7-4-8-13-9-10-14-11-5-2-1-3-6-11;;/h1-3,5-6,13H,4,7-10,12H2;2*1H.
What are the key properties of N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride has a molecular weight of 283.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylsulfanylethyl)propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 45265197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).