N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride

C11H19Cl3N2S — CID 45261796

IUPACN'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride
SMILESCl.Cl.NCCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H17ClN2S.2ClH/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13;;/h2-5,14H,1,6-9,13H2;2*1H
InChIKeyFZPOMKHQMNHMAR-UHFFFAOYSA-N
MW317.71 g/mol
LogP3.21
Rot. Bonds7

About N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride

N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride (PubChem CID 45261796) has the molecular formula C11H19Cl3N2S and a molecular weight of 317.71 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride
PubChem CID45261796
Molecular FormulaC11H19Cl3N2S
Molecular Weight317.71 g/mol
Exact Mass316.03
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride
SMILESCl.Cl.NCCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H17ClN2S.2ClH/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13;;/h2-5,14H,1,6-9,13H2;2*1H
InChIKeyFZPOMKHQMNHMAR-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 53.21
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-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride (CID 45261796) is N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride is Cl.Cl.NCCCNCCSc1ccc(Cl)cc1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is FZPOMKHQMNHMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S.2ClH/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13;;/h2-5,14H,1,6-9,13H2;2*1H.
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride?
N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 317.71 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 45261796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).