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

C23H22BrN3O2S — CID 17051915

IUPACN-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O2S/c1-15(2)29-21-13-8-16(24)14-20(21)22(28)27-23(30)26-19-11-9-18(10-12-19)25-17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H2,26,27,28,30)
InChIKeyUQIFKTSYFGOGLE-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.11
Rot. Bonds6

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

N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide (PubChem CID 17051915) has the molecular formula C23H22BrN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
PubChem CID17051915
Molecular FormulaC23H22BrN3O2S
Molecular Weight484.42 g/mol
Exact Mass483.06
IUPAC NameN-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H22BrN3O2S/c1-15(2)29-21-13-8-16(24)14-20(21)22(28)27-23(30)26-19-11-9-18(10-12-19)25-17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H2,26,27,28,30)
InChIKeyUQIFKTSYFGOGLE-UHFFFAOYSA-N
XLogP6.11
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
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-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
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-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
The IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide (CID 17051915) is N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
The InChIKey is UQIFKTSYFGOGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-15(2)29-21-13-8-16(24)14-20(21)22(28)27-23(30)26-19-11-9-18(10-12-19)25-17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide has a molecular weight of 484.42 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).