ethyl 2-(2-bromo-4-carbamothioylanilino)acetate

C11H13BrN2O2S — CID 82805016

IUPACethyl 2-(2-bromo-4-carbamothioylanilino)acetate
SMILESCCOC(=O)CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-2-16-10(15)6-14-9-4-3-7(11(13)17)5-8(9)12/h3-5,14H,2,6H2,1H3,(H2,13,17)
InChIKeyHSEOCNMRIGOHOD-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-(2-bromo-4-carbamothioylanilino)acetate

ethyl 2-(2-bromo-4-carbamothioylanilino)acetate (PubChem CID 82805016) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-carbamothioylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-carbamothioylanilino)acetate
PubChem CID82805016
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Nameethyl 2-(2-bromo-4-carbamothioylanilino)acetate
SMILESCCOC(=O)CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-2-16-10(15)6-14-9-4-3-7(11(13)17)5-8(9)12/h3-5,14H,2,6H2,1H3,(H2,13,17)
InChIKeyHSEOCNMRIGOHOD-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
ethyl 2-(2,5-dibromoanilino)acetate
CID 61467112
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate
CID 57161719
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
CID 82786519
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-carbamothioylanilino)acetate?
The IUPAC name of ethyl 2-(2-bromo-4-carbamothioylanilino)acetate (CID 82805016) is ethyl 2-(2-bromo-4-carbamothioylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-carbamothioylanilino)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4-carbamothioylanilino)acetate is CCOC(=O)CNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of ethyl 2-(2-bromo-4-carbamothioylanilino)acetate?
The InChIKey is HSEOCNMRIGOHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-16-10(15)6-14-9-4-3-7(11(13)17)5-8(9)12/h3-5,14H,2,6H2,1H3,(H2,13,17).
What are the key properties of ethyl 2-(2-bromo-4-carbamothioylanilino)acetate?
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate has a molecular weight of 317.21 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-carbamothioylanilino)acetate is sourced from PubChem (CID 82805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).