N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine

C12H19NS — CID 64866405

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNCCc1ccc(SC)cc1
InChIInChI=1S/C12H19NS/c1-3-9-13-10-8-11-4-6-12(14-2)7-5-11/h4-7,13H,3,8-10H2,1-2H3
InChIKeyZLYUYIUNLCKGBZ-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine

N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 64866405) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID64866405
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNCCc1ccc(SC)cc1
InChIInChI=1S/C12H19NS/c1-3-9-13-10-8-11-4-6-12(14-2)7-5-11/h4-7,13H,3,8-10H2,1-2H3
InChIKeyZLYUYIUNLCKGBZ-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
2,2-dimethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115205015
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
CID 115236700
1-ethyl-4-methylsulfanylbenzene
CID 142218139
S-[4-[2-(ethylamino)ethyl]phenyl]thiohydroxylamine
CID 143713832
3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214297

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine (CID 64866405) is N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine is CCCNCCc1ccc(SC)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is ZLYUYIUNLCKGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-9-13-10-8-11-4-6-12(14-2)7-5-11/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64866405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).