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

C19H21BrN2O3S — CID 17094596

IUPAC5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCC(C)C
InChIInChI=1S/C19H21BrN2O3S/c1-12(2)11-25-17-7-5-4-6-15(17)21-19(26)22-18(23)14-10-13(20)8-9-16(14)24-3/h4-10,12H,11H2,1-3H3,(H2,21,22,23,26)
InChIKeyWNGGVDTUIHQBTA-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.62
Rot. Bonds6

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

5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17094596) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17094596
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCC(C)C
InChIInChI=1S/C19H21BrN2O3S/c1-12(2)11-25-17-7-5-4-6-15(17)21-19(26)22-18(23)14-10-13(20)8-9-16(14)24-3/h4-10,12H,11H2,1-3H3,(H2,21,22,23,26)
InChIKeyWNGGVDTUIHQBTA-UHFFFAOYSA-N
XLogP4.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.62
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-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899
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-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
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
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide (CID 17094596) is 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCC(C)C.
What is the InChIKey of 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is WNGGVDTUIHQBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-12(2)11-25-17-7-5-4-6-15(17)21-19(26)22-18(23)14-10-13(20)8-9-16(14)24-3/h4-10,12H,11H2,1-3H3,(H2,21,22,23,26).
What are the key properties of 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 437.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17094596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).