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

C11H17ClN2S — CID 11436496

IUPACN'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine
SMILESNCCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H17ClN2S/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13/h2-5,14H,1,6-9,13H2
InChIKeyCAPWHQAYDTXGEY-UHFFFAOYSA-N
MW244.79 g/mol
LogP2.37
Rot. Bonds7

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

N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine (PubChem CID 11436496) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine
PubChem CID11436496
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine
SMILESNCCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H17ClN2S/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13/h2-5,14H,1,6-9,13H2
InChIKeyCAPWHQAYDTXGEY-UHFFFAOYSA-N
XLogP2.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 52.37
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?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine (CID 11436496) is N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine is NCCCNCCSc1ccc(Cl)cc1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine?
The InChIKey is CAPWHQAYDTXGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c12-10-2-4-11(5-3-10)15-9-8-14-7-1-6-13/h2-5,14H,1,6-9,13H2.
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine?
N'-[2-(4-chlorophenyl)sulfanylethyl]propane-1,3-diamine has a molecular weight of 244.79 g/mol, XLogP of 2.37, 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 is sourced from PubChem (CID 11436496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).