5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

C24H23BrN2O3S — CID 17086253

IUPAC5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H23BrN2O3S/c1-16(2)30-22-12-11-18(25)13-21(22)23(28)27-24(31)26-19-9-6-10-20(14-19)29-15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H2,26,27,28,31)
InChIKeyXBTUJSSEVSJUMZ-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.94
Rot. Bonds7

About 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17086253) has the molecular formula C24H23BrN2O3S and a molecular weight of 499.43 g/mol. Its IUPAC name is 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17086253
Molecular FormulaC24H23BrN2O3S
Molecular Weight499.43 g/mol
Exact Mass498.06
IUPAC Name5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H23BrN2O3S/c1-16(2)30-22-12-11-18(25)13-21(22)23(28)27-24(31)26-19-9-6-10-20(14-19)29-15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H2,26,27,28,31)
InChIKeyXBTUJSSEVSJUMZ-UHFFFAOYSA-N
XLogP5.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.94
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-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045921
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17086253) is 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is XBTUJSSEVSJUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3S/c1-16(2)30-22-12-11-18(25)13-21(22)23(28)27-24(31)26-19-9-6-10-20(14-19)29-15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 499.43 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17086253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).