N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide

C12H16BrNO3S — CID 115193852

IUPACN-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
SMILESCOc1cc(SC)c(OC)cc1CN(C)C(=O)Br
InChIInChI=1S/C12H16BrNO3S/c1-14(12(13)15)7-8-5-10(17-3)11(18-4)6-9(8)16-2/h5-6H,7H2,1-4H3
InChIKeyPDJYTUWSNVLBSJ-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.37
Rot. Bonds5

About N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide

N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide (PubChem CID 115193852) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
PubChem CID115193852
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC NameN-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
SMILESCOc1cc(SC)c(OC)cc1CN(C)C(=O)Br
InChIInChI=1S/C12H16BrNO3S/c1-14(12(13)15)7-8-5-10(17-3)11(18-4)6-9(8)16-2/h5-6H,7H2,1-4H3
InChIKeyPDJYTUWSNVLBSJ-UHFFFAOYSA-N
XLogP3.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N'-methylmethanediamine
CID 115225983
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223153
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
CID 119333284
(2S)-2-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,4-dimethylpentanamide
CID 119800637
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
N-[[5-[[acetyl(methyl)amino]methyl]-2,4-dimethoxyphenyl]methyl]-N-methylacetamide
CID 50941876
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119800612
N-(2,5-dimethoxy-4-methylsulfanylphenyl)-N-methylacetamide
CID 115191083
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-methylurea
CID 115168360

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide (CID 115193852) is N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide is COc1cc(SC)c(OC)cc1CN(C)C(=O)Br.
What is the InChIKey of N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide?
The InChIKey is PDJYTUWSNVLBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-14(12(13)15)7-8-5-10(17-3)11(18-4)6-9(8)16-2/h5-6H,7H2,1-4H3.
What are the key properties of N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide?
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide has a molecular weight of 334.24 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).