2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide

C12H16BrN3O2S — CID 114882671

IUPAC2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C12H16BrN3O2S/c1-18-6-5-15-10(17)7-16-9-4-2-3-8(13)11(9)12(14)19/h2-4,16H,5-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyIBGSFBKNMYILSE-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.26
Rot. Bonds7

About 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide

2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide (PubChem CID 114882671) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
PubChem CID114882671
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C12H16BrN3O2S/c1-18-6-5-15-10(17)7-16-9-4-2-3-8(13)11(9)12(14)19/h2-4,16H,5-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyIBGSFBKNMYILSE-UHFFFAOYSA-N
XLogP1.26
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide 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

2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
2-(2-fluoro-3-methylanilino)-N-(2-methoxyethyl)acetamide
CID 114254580
2-(2-bromo-5-methylanilino)-N-(2-methoxyethyl)acetamide
CID 82757718
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
2-(2-bromo-3-chloroanilino)-N-(3-methoxypropyl)acetamide
CID 103478891
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 61487652
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
2-(3-carbamothioylphenoxy)-N-(2-methoxyethyl)acetamide
CID 54956323
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide (CID 114882671) is 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide?
The InChIKey is IBGSFBKNMYILSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-18-6-5-15-10(17)7-16-9-4-2-3-8(13)11(9)12(14)19/h2-4,16H,5-7H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide?
2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide has a molecular weight of 346.25 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 114882671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).