2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide

C12H15BrN2O2S — CID 83146158

IUPAC2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H15BrN2O2S/c1-3-15(2)11(16)7-17-10-5-4-8(13)6-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)
InChIKeyBIWORUYPPHOIFF-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.94
Rot. Bonds5

About 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide

2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide (PubChem CID 83146158) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
PubChem CID83146158
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C12H15BrN2O2S/c1-3-15(2)11(16)7-17-10-5-4-8(13)6-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)
InChIKeyBIWORUYPPHOIFF-UHFFFAOYSA-N
XLogP1.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 78932238
5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82910581
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
CID 83144814
2-(4-bromo-2-carbamothioylphenoxy)-N-phenylacetamide
CID 83135884
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 102947741
2-(2-acetyl-4-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 60758125
2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide?
The IUPAC name of 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide (CID 83146158) is 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide is CCN(C)C(=O)COc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide?
The InChIKey is BIWORUYPPHOIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-3-15(2)11(16)7-17-10-5-4-8(13)6-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18).
What are the key properties of 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide?
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide has a molecular weight of 331.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide is sourced from PubChem (CID 83146158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).