N'-(4-ethylsulfanylphenyl)propane-1,3-diamine

C11H18N2S — CID 98783323

IUPACN'-(4-ethylsulfanylphenyl)propane-1,3-diamine
SMILESCCSc1ccc(NCCCN)cc1
InChIInChI=1S/C11H18N2S/c1-2-14-11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,8-9,12H2,1H3
InChIKeyBFZBFRPZMTVUJK-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.56
Rot. Bonds6

About N'-(4-ethylsulfanylphenyl)propane-1,3-diamine

N'-(4-ethylsulfanylphenyl)propane-1,3-diamine (PubChem CID 98783323) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is N'-(4-ethylsulfanylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-ethylsulfanylphenyl)propane-1,3-diamine
PubChem CID98783323
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC NameN'-(4-ethylsulfanylphenyl)propane-1,3-diamine
SMILESCCSc1ccc(NCCCN)cc1
InChIInChI=1S/C11H18N2S/c1-2-14-11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,8-9,12H2,1H3
InChIKeyBFZBFRPZMTVUJK-UHFFFAOYSA-N
XLogP2.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
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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Related Compounds

4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine
CID 115206764
N'-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 115198290
N'-(4-fluorophenyl)propane-1,3-diamine
CID 28766537
N'-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 15686149
3-(4-ethylsulfanylphenoxy)propan-1-amine
CID 98783329
N-octyl-4-octylsulfanylaniline;hydrochloride
CID 45049675
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
N'-(4-propan-2-ylphenyl)hexane-1,6-diamine
CID 83952205
[4-(3-aminopropylamino)phenyl]boronic acid
CID 119085441
4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine
CID 116925153
(4-ethylsulfanylphenyl)methanamine
CID 12842467

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylsulfanylphenyl)propane-1,3-diamine?
The IUPAC name of N'-(4-ethylsulfanylphenyl)propane-1,3-diamine (CID 98783323) is N'-(4-ethylsulfanylphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-ethylsulfanylphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(4-ethylsulfanylphenyl)propane-1,3-diamine is CCSc1ccc(NCCCN)cc1.
What is the InChIKey of N'-(4-ethylsulfanylphenyl)propane-1,3-diamine?
The InChIKey is BFZBFRPZMTVUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-2-14-11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,8-9,12H2,1H3.
What are the key properties of N'-(4-ethylsulfanylphenyl)propane-1,3-diamine?
N'-(4-ethylsulfanylphenyl)propane-1,3-diamine has a molecular weight of 210.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylsulfanylphenyl)propane-1,3-diamine is sourced from PubChem (CID 98783323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).