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

C11H18N2S — CID 10398217

IUPACN'-(2-phenylsulfanylethyl)propane-1,3-diamine
SMILESNCCCNCCSc1ccccc1
InChIInChI=1S/C11H18N2S/c12-7-4-8-13-9-10-14-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10,12H2
InChIKeyXVWMTUURNMVNJE-UHFFFAOYSA-N
MW210.35 g/mol
LogP1.72
Rot. Bonds7

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

N'-(2-phenylsulfanylethyl)propane-1,3-diamine (PubChem CID 10398217) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is N'-(2-phenylsulfanylethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-phenylsulfanylethyl)propane-1,3-diamine
PubChem CID10398217
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC NameN'-(2-phenylsulfanylethyl)propane-1,3-diamine
SMILESNCCCNCCSc1ccccc1
InChIInChI=1S/C11H18N2S/c12-7-4-8-13-9-10-14-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10,12H2
InChIKeyXVWMTUURNMVNJE-UHFFFAOYSA-N
XLogP1.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.72
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

Phenyl-2-aminoethyl sulfide
CID 37013
N-ethyl-N'-[3-[3-(2-phenylsulfanylethylamino)propylamino]propyl]propane-1,3-diamine
CID 16047998
Phenylthiopropylamine
CID 150958
Ethanamine, 2-(phenylthio)-, hydrochloride
CID 37012
N-methyl-2-(4-phenylsulfanylpiperidin-1-yl)ethanamine
CID 134131930
N-[2-(benzenesulfonyl)ethyl]propan-1-amine
CID 57300593
N,N-dimethyl-4-phenylsulfanylbutan-1-amine
CID 12272159
[(4-Aminobutyl)sulfanyl]benzene
CID 14708924
5-(Phenylthio)pentan-1-amine
CID 15227684
2-(Phenylsulfanyl)propan-1-amine
CID 21504222
N-cyclopentyl-N-[4-(phenylsulfanyl)butyl]amine
CID 1825662
1-(Phenylthio)-2-aminopropane
CID 150957

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylsulfanylethyl)propane-1,3-diamine?
The IUPAC name of N'-(2-phenylsulfanylethyl)propane-1,3-diamine (CID 10398217) is N'-(2-phenylsulfanylethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-phenylsulfanylethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-phenylsulfanylethyl)propane-1,3-diamine is NCCCNCCSc1ccccc1.
What is the InChIKey of N'-(2-phenylsulfanylethyl)propane-1,3-diamine?
The InChIKey is XVWMTUURNMVNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c12-7-4-8-13-9-10-14-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10,12H2.
What are the key properties of N'-(2-phenylsulfanylethyl)propane-1,3-diamine?
N'-(2-phenylsulfanylethyl)propane-1,3-diamine has a molecular weight of 210.35 g/mol, XLogP of 1.72, 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 is sourced from PubChem (CID 10398217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).