N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine

C12H20N2S — CID 116933901

IUPACN'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine
SMILESCNCCCC(N)c1ccc(SC)cc1
InChIInChI=1S/C12H20N2S/c1-14-9-3-4-12(13)10-5-7-11(15-2)8-6-10/h5-8,12,14H,3-4,9,13H2,1-2H3
InChIKeyZPMQZZWPKDRMDM-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.41
Rot. Bonds6

About N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine

N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine (PubChem CID 116933901) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine
PubChem CID116933901
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine
SMILESCNCCCC(N)c1ccc(SC)cc1
InChIInChI=1S/C12H20N2S/c1-14-9-3-4-12(13)10-5-7-11(15-2)8-6-10/h5-8,12,14H,3-4,9,13H2,1-2H3
InChIKeyZPMQZZWPKDRMDM-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

5-methyl-1-(4-methylsulfanylphenyl)hexan-1-amine
CID 105028980
1-(4-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933824
1-(4-methylsulfanylphenyl)pentan-1-amine;hydrochloride
CID 86262911
N'-methyl-1-(4-propan-2-yloxyphenyl)butane-1,4-diamine
CID 116933874
3-methylsulfanyl-1-(4-methylsulfanylphenyl)propan-1-amine
CID 116831551
1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820927
(1R)-3-fluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171212727
1-(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 116932883
(1R)-2-methoxy-1-(4-methylsulfanylphenyl)ethanamine
CID 55270386
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
2-(3,5-dimethylphenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115800677
2-ethyl-N'-methyl-1-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 116946507

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine?
The IUPAC name of N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine (CID 116933901) is N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine.
What is the SMILES notation for N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine?
The canonical SMILES for N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine is CNCCCC(N)c1ccc(SC)cc1.
What is the InChIKey of N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine?
The InChIKey is ZPMQZZWPKDRMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-14-9-3-4-12(13)10-5-7-11(15-2)8-6-10/h5-8,12,14H,3-4,9,13H2,1-2H3.
What are the key properties of N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine?
N'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-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'-methyl-1-(4-methylsulfanylphenyl)butane-1,4-diamine is sourced from PubChem (CID 116933901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).