N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine

C12H20N2O2S — CID 115225983

IUPACN'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
SMILESCOc1cc(SC)c(OC)cc1CN(C)CN
InChIInChI=1S/C12H20N2O2S/c1-14(8-13)7-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6H,7-8,13H2,1-4H3
InChIKeyISDKPGZIKSZYGM-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.77
Rot. Bonds6

About N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine

N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine (PubChem CID 115225983) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine.

Molecular Properties

Compound NameN'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
PubChem CID115225983
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
SMILESCOc1cc(SC)c(OC)cc1CN(C)CN
InChIInChI=1S/C12H20N2O2S/c1-14(8-13)7-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6H,7-8,13H2,1-4H3
InChIKeyISDKPGZIKSZYGM-UHFFFAOYSA-N
XLogP1.77
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223153
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-N'-methylmethanediamine
CID 115225872
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
CID 115226937
2-amino-1-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanol
CID 117360537
N'-(2,5-dimethoxy-4-methylsulfanylphenyl)methanediamine
CID 115225488
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
CID 77084818
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
CID 119333284

Frequently Asked Questions

What is the IUPAC name of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine?
The IUPAC name of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine (CID 115225983) is N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine.
What is the SMILES notation for N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine?
The canonical SMILES for N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine is COc1cc(SC)c(OC)cc1CN(C)CN.
What is the InChIKey of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine?
The InChIKey is ISDKPGZIKSZYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-14(8-13)7-9-5-11(16-3)12(17-4)6-10(9)15-2/h5-6H,7-8,13H2,1-4H3.
What are the key properties of N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine?
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine has a molecular weight of 256.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine is sourced from PubChem (CID 115225983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).