5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

C23H21BrN2O3S — CID 17051916

IUPAC5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-15(2)28-21-13-8-16(24)14-20(21)22(27)26-23(30)25-17-9-11-19(12-10-17)29-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,25,26,27,30)
InChIKeyPSOIGOJJKHXJFA-UHFFFAOYSA-N
MW485.40 g/mol
LogP6.16
Rot. Bonds6

About 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051916) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051916
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-15(2)28-21-13-8-16(24)14-20(21)22(27)26-23(30)25-17-9-11-19(12-10-17)29-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,25,26,27,30)
InChIKeyPSOIGOJJKHXJFA-UHFFFAOYSA-N
XLogP6.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 56.16
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

N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051916) is 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is PSOIGOJJKHXJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-15(2)28-21-13-8-16(24)14-20(21)22(27)26-23(30)25-17-9-11-19(12-10-17)29-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,25,26,27,30).
What are the key properties of 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 485.40 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).