3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine

C12H20N2S — CID 112657053

IUPAC3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine
SMILESCSCC(C)N(C)c1cc(C)cc(N)c1
InChIInChI=1S/C12H20N2S/c1-9-5-11(13)7-12(6-9)14(3)10(2)8-15-4/h5-7,10H,8,13H2,1-4H3
InChIKeyCFXWIHGPCRUOOZ-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.76
Rot. Bonds4

About 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine

3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine (PubChem CID 112657053) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine
PubChem CID112657053
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine
SMILESCSCC(C)N(C)c1cc(C)cc(N)c1
InChIInChI=1S/C12H20N2S/c1-9-5-11(13)7-12(6-9)14(3)10(2)8-15-4/h5-7,10H,8,13H2,1-4H3
InChIKeyCFXWIHGPCRUOOZ-UHFFFAOYSA-N
XLogP2.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-N-(2-methylpropyl)-3-N-pentan-3-ylbenzene-1,3-diamine
CID 112648051
3-N-tert-butyl-3-N,5-dimethylbenzene-1,3-diamine
CID 127003861
3-N-(4-ethylphenyl)-3-N,5-dimethylbenzene-1,3-diamine
CID 112647630
2-(3-amino-N,5-dimethylanilino)ethanol
CID 112647088
4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657152
4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657083
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657072
2-(3-amino-N,5-dimethylanilino)acetamide
CID 112647128
2-[3-amino-N-(2-hydroxyethyl)-5-methylanilino]ethanol
CID 112647279
4-amino-N,N-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzamide
CID 112657121
3,5-dimethylaniline;hydrofluoride
CID 158073989
3-N-butan-2-yl-3-N-methylbenzene-1,3-diamine
CID 43272599

Frequently Asked Questions

What is the IUPAC name of 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine (CID 112657053) is 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine is CSCC(C)N(C)c1cc(C)cc(N)c1.
What is the InChIKey of 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine?
The InChIKey is CFXWIHGPCRUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-9-5-11(13)7-12(6-9)14(3)10(2)8-15-4/h5-7,10H,8,13H2,1-4H3.
What are the key properties of 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine?
3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-dimethyl-3-N-(1-methylsulfanylpropan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 112657053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).