5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide

C20H23BrN2O3S — CID 17074427

IUPAC5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCC(C)C
InChIInChI=1S/C20H23BrN2O3S/c1-4-25-17-10-9-14(21)11-15(17)19(24)23-20(27)22-16-7-5-6-8-18(16)26-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,24,27)
InChIKeyPHAYMPMNDVHLRT-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.01
Rot. Bonds7

About 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17074427) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17074427
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCC(C)C
InChIInChI=1S/C20H23BrN2O3S/c1-4-25-17-10-9-14(21)11-15(17)19(24)23-20(27)22-16-7-5-6-8-18(16)26-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,24,27)
InChIKeyPHAYMPMNDVHLRT-UHFFFAOYSA-N
XLogP5.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.01
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

5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide (CID 17074427) is 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCC(C)C.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is PHAYMPMNDVHLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-4-25-17-10-9-14(21)11-15(17)19(24)23-20(27)22-16-7-5-6-8-18(16)26-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 451.39 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17074427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).