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

C18H17BrN2O3S — CID 1336982

IUPACN-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(C)=O)cc2)cc1Br
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-16-9-6-13(10-15(16)19)17(23)21-18(25)20-14-7-4-12(5-8-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25)
InChIKeyYLVVXLVRNRKVQN-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.18
Rot. Bonds5

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

N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide (PubChem CID 1336982) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
PubChem CID1336982
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(C)=O)cc2)cc1Br
InChIInChI=1S/C18H17BrN2O3S/c1-3-24-16-9-6-13(10-15(16)19)17(23)21-18(25)20-14-7-4-12(5-8-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25)
InChIKeyYLVVXLVRNRKVQN-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-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide (CID 1336982) is N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(C)=O)cc2)cc1Br.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is YLVVXLVRNRKVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-3-24-16-9-6-13(10-15(16)19)17(23)21-18(25)20-14-7-4-12(5-8-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide?
N-[(4-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-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 1336982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).