5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide

C19H21BrN2O2S — CID 17353278

IUPAC5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)cccc1CC
InChIInChI=1S/C19H21BrN2O2S/c1-4-13-8-6-7-12(3)17(13)21-19(25)22-18(23)15-11-14(20)9-10-16(15)24-5-2/h6-11H,4-5H2,1-3H3,(H2,21,22,23,25)
InChIKeyXPQQRNZZXHTOKF-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.85
Rot. Bonds5

About 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide (PubChem CID 17353278) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
PubChem CID17353278
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)cccc1CC
InChIInChI=1S/C19H21BrN2O2S/c1-4-13-8-6-7-12(3)17(13)21-19(25)22-18(23)15-11-14(20)9-10-16(15)24-5-2/h6-11H,4-5H2,1-3H3,(H2,21,22,23,25)
InChIKeyXPQQRNZZXHTOKF-UHFFFAOYSA-N
XLogP4.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.85
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

N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948796
2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 4941620
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352305
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide (CID 17353278) is 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)cccc1CC.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The InChIKey is XPQQRNZZXHTOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-4-13-8-6-7-12(3)17(13)21-19(25)22-18(23)15-11-14(20)9-10-16(15)24-5-2/h6-11H,4-5H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide has a molecular weight of 421.36 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17353278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).