N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine

C12H20N2S — CID 60890077

IUPACN'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
SMILESCSc1ccc(C(C)NCCCN)cc1
InChIInChI=1S/C12H20N2S/c1-10(14-9-3-8-13)11-4-6-12(15-2)7-5-11/h4-7,10,14H,3,8-9,13H2,1-2H3
InChIKeyVNHJZXURNGGIFM-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.41
Rot. Bonds6

About N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine

N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine (PubChem CID 60890077) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
PubChem CID60890077
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
SMILESCSc1ccc(C(C)NCCCN)cc1
InChIInChI=1S/C12H20N2S/c1-10(14-9-3-8-13)11-4-6-12(15-2)7-5-11/h4-7,10,14H,3,8-9,13H2,1-2H3
InChIKeyVNHJZXURNGGIFM-UHFFFAOYSA-N
XLogP2.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.41
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

N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
4-[1-(3-aminopropylamino)ethyl]phenol
CID 60889322
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
CID 115517454
N'-[1-[4-(dimethylamino)phenyl]ethyl]propane-1,3-diamine
CID 60893556
1-(4-methylsulfanylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 54943643
N-[2-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43103247
3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 43106395
1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
4-[1-(3-aminopropylamino)ethyl]benzenesulfonamide
CID 60890115
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62037912

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine (CID 60890077) is N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine is CSc1ccc(C(C)NCCCN)cc1.
What is the InChIKey of N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine?
The InChIKey is VNHJZXURNGGIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10(14-9-3-8-13)11-4-6-12(15-2)7-5-11/h4-7,10,14H,3,8-9,13H2,1-2H3.
What are the key properties of N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine?
N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 60890077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).