3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide

C12H15BrN2O2S — CID 17074083

IUPAC3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
SMILESCCNC(=S)NC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C12H15BrN2O2S/c1-3-14-12(18)15-11(16)8-5-6-10(17-4-2)9(13)7-8/h5-7H,3-4H2,1-2H3,(H2,14,15,16,18)
InChIKeyUWAVEAQNUCAFEU-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.47
Rot. Bonds4

About 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide

3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide (PubChem CID 17074083) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
PubChem CID17074083
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
SMILESCCNC(=S)NC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C12H15BrN2O2S/c1-3-14-12(18)15-11(16)8-5-6-10(17-4-2)9(13)7-8/h5-7H,3-4H2,1-2H3,(H2,14,15,16,18)
InChIKeyUWAVEAQNUCAFEU-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.47
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-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
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
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide (CID 17074083) is 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide is CCNC(=S)NC(=O)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide?
The InChIKey is UWAVEAQNUCAFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-3-14-12(18)15-11(16)8-5-6-10(17-4-2)9(13)7-8/h5-7H,3-4H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide?
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide has a molecular weight of 331.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide is sourced from PubChem (CID 17074083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).