N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine

C12H20N2S — CID 114525043

IUPACN',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
SMILESCSc1ccc(NCCCN(C)C)cc1
InChIInChI=1S/C12H20N2S/c1-14(2)10-4-9-13-11-5-7-12(15-3)8-6-11/h5-8,13H,4,9-10H2,1-3H3
InChIKeyNKALUXPCKYBMFU-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.77
Rot. Bonds6

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

N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine (PubChem CID 114525043) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
PubChem CID114525043
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
SMILESCSc1ccc(NCCCN(C)C)cc1
InChIInChI=1S/C12H20N2S/c1-14(2)10-4-9-13-11-5-7-12(15-3)8-6-11/h5-8,13H,4,9-10H2,1-3H3
InChIKeyNKALUXPCKYBMFU-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-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

N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
N'-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 15686149
N-(3,5-difluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525058
4-[3-(dimethylamino)propylamino]benzenesulfonamide
CID 23290121
N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene
CID 171543343
4-[3-(dimethylamino)propylamino]-N-methylbenzenesulfonamide
CID 43383354
2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 84746667
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
N'-(4-methylsulfanylphenyl)methanediamine
CID 115225438
N-(3-fluoro-5-methylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525201
N-ethyl-N-methyl-2-(4-methylsulfanylanilino)acetamide
CID 43309578
2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
CID 126636290

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine (CID 114525043) is N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine is CSc1ccc(NCCCN(C)C)cc1.
What is the InChIKey of N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine?
The InChIKey is NKALUXPCKYBMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-14(2)10-4-9-13-11-5-7-12(15-3)8-6-11/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine?
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine is sourced from PubChem (CID 114525043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).