3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide

C17H16Br2N2O2S — CID 54784804

IUPAC3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1Br
InChIInChI=1S/C17H16Br2N2O2S/c1-3-23-15-7-5-11(9-13(15)19)16(22)21-17(24)20-14-6-4-10(2)8-12(14)18/h4-9H,3H2,1-2H3,(H2,20,21,22,24)
InChIKeyHHBLNAIJLQYNIF-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.05
Rot. Bonds4

About 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 54784804) has the molecular formula C17H16Br2N2O2S and a molecular weight of 472.20 g/mol. Its IUPAC name is 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
PubChem CID54784804
Molecular FormulaC17H16Br2N2O2S
Molecular Weight472.20 g/mol
Exact Mass469.93
IUPAC Name3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1Br
InChIInChI=1S/C17H16Br2N2O2S/c1-3-23-15-7-5-11(9-13(15)19)16(22)21-17(24)20-14-6-4-10(2)8-12(14)18/h4-9H,3H2,1-2H3,(H2,20,21,22,24)
InChIKeyHHBLNAIJLQYNIF-UHFFFAOYSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54784411
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 4509618
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide (CID 54784804) is 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2Br)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is HHBLNAIJLQYNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O2S/c1-3-23-15-7-5-11(9-13(15)19)16(22)21-17(24)20-14-6-4-10(2)8-12(14)18/h4-9H,3H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 472.20 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 54784804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).