N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide

C18H17BrN2O3S — CID 1338716

IUPACN-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1Br
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-16-8-7-13(10-15(16)19)17(23)21-18(25)20-14-6-4-5-12(9-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25)
InChIKeyCHMULZRZAIIVRT-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.18
Rot. Bonds5

About N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide

N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide (PubChem CID 1338716) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
PubChem CID1338716
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1Br
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-16-8-7-13(10-15(16)19)17(23)21-18(25)20-14-6-4-5-12(9-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25)
InChIKeyCHMULZRZAIIVRT-UHFFFAOYSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.18
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-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide (CID 1338716) is N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1Br.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is CHMULZRZAIIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-3-24-16-8-7-13(10-15(16)19)17(23)21-18(25)20-14-6-4-5-12(9-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 421.32 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 1338716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).