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

C19H19BrN2O3S — CID 17051911

IUPACN-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C19H19BrN2O3S/c1-11(2)25-17-9-6-14(20)10-16(17)18(24)22-19(26)21-15-7-4-13(5-8-15)12(3)23/h4-11H,1-3H3,(H2,21,22,24,26)
InChIKeyOCYPCVOZWJRKGI-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.57
Rot. Bonds5

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

N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide (PubChem CID 17051911) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
PubChem CID17051911
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C19H19BrN2O3S/c1-11(2)25-17-9-6-14(20)10-16(17)18(24)22-19(26)21-15-7-4-13(5-8-15)12(3)23/h4-11H,1-3H3,(H2,21,22,24,26)
InChIKeyOCYPCVOZWJRKGI-UHFFFAOYSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.57
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
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 28587949
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid
CID 54856038
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-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17204785
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide (CID 17051911) is N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide is CC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
The InChIKey is OCYPCVOZWJRKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-11(2)25-17-9-6-14(20)10-16(17)18(24)22-19(26)21-15-7-4-13(5-8-15)12(3)23/h4-11H,1-3H3,(H2,21,22,24,26).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide?
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide has a molecular weight of 435.34 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).