[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide

C14H21BrN2O2S — CID 134875659

IUPAC[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide
SMILESCOC(=O)C(SC(N(C)C)=[N+](C)C)c1ccccc1.[Br-]
InChIInChI=1S/C14H21N2O2S.BrH/c1-15(2)14(16(3)4)19-12(13(17)18-5)11-9-7-6-8-10-11;/h6-10,12H,1-5H3;1H/q+1;/p-1
InChIKeyIUBNDYOFXWLPGW-UHFFFAOYSA-M
MW361.31 g/mol
LogP-1.17
Rot. Bonds3

About [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide

[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide (PubChem CID 134875659) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide
PubChem CID134875659
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide
SMILESCOC(=O)C(SC(N(C)C)=[N+](C)C)c1ccccc1.[Br-]
InChIInChI=1S/C14H21N2O2S.BrH/c1-15(2)14(16(3)4)19-12(13(17)18-5)11-9-7-6-8-10-11;/h6-10,12H,1-5H3;1H/q+1;/p-1
InChIKeyIUBNDYOFXWLPGW-UHFFFAOYSA-M
XLogP-1.17
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
CID 123193287
[dimethylamino(1-phenyltridecylsulfanyl)methylidene]-dimethylazanium
CID 54440780
methyl (2S)-2-phenyl-2-tris(trimethylsilyl)silylacetate
CID 15864605
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate
CID 10638513
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide
CID 11263835
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
methyl [(2-amino-2-oxo-1-phenylethyl)disulfanyl]formate
CID 22215743
methyl (2R)-3-[benzoyl(methyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163550251
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728

Frequently Asked Questions

What is the IUPAC name of [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide?
The IUPAC name of [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide (CID 134875659) is [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide.
What is the SMILES notation for [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide?
The canonical SMILES for [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide is COC(=O)C(SC(N(C)C)=[N+](C)C)c1ccccc1.[Br-].
What is the InChIKey of [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide?
The InChIKey is IUBNDYOFXWLPGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2O2S.BrH/c1-15(2)14(16(3)4)19-12(13(17)18-5)11-9-7-6-8-10-11;/h6-10,12H,1-5H3;1H/q+1;/p-1.
What are the key properties of [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide?
[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide has a molecular weight of 361.31 g/mol, XLogP of -1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide is sourced from PubChem (CID 134875659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).