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

C17H15BrCl2N2O2S — CID 17051929

IUPAC5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15BrCl2N2O2S/c1-9(2)24-15-4-3-10(18)5-14(15)16(23)22-17(25)21-13-7-11(19)6-12(20)8-13/h3-9H,1-2H3,(H2,21,22,23,25)
InChIKeyUIAQSZVAMWHEFH-UHFFFAOYSA-N
MW462.20 g/mol
LogP5.67
Rot. Bonds4

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

5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051929) has the molecular formula C17H15BrCl2N2O2S and a molecular weight of 462.20 g/mol. Its IUPAC name is 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051929
Molecular FormulaC17H15BrCl2N2O2S
Molecular Weight462.20 g/mol
Exact Mass459.94
IUPAC Name5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15BrCl2N2O2S/c1-9(2)24-15-4-3-10(18)5-14(15)16(23)22-17(25)21-13-7-11(19)6-12(20)8-13/h3-9H,1-2H3,(H2,21,22,23,25)
InChIKeyUIAQSZVAMWHEFH-UHFFFAOYSA-N
XLogP5.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.20
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
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
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927
5-bromo-N-(3-chlorophenyl)-2-propan-2-yloxybenzamide
CID 17051414
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 28587949

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051929) is 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is UIAQSZVAMWHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O2S/c1-9(2)24-15-4-3-10(18)5-14(15)16(23)22-17(25)21-13-7-11(19)6-12(20)8-13/h3-9H,1-2H3,(H2,21,22,23,25).
What are the key properties of 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 462.20 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).