3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide

C25H23BrClN3O4S — CID 43888132

IUPAC3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)cc1Br
InChIInChI=1S/C25H23BrClN3O4S/c1-3-33-21-13-8-16(14-19(21)26)24(32)30-25(35)29-18-11-9-17(10-12-18)28-23(31)15(2)34-22-7-5-4-6-20(22)27/h4-15H,3H2,1-2H3,(H,28,31)(H2,29,30,32,35)
InChIKeyKHKFUAIUSCOWPZ-UHFFFAOYSA-N
MW576.90 g/mol
LogP6.03
Rot. Bonds8

About 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 43888132) has the molecular formula C25H23BrClN3O4S and a molecular weight of 576.90 g/mol. Its IUPAC name is 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID43888132
Molecular FormulaC25H23BrClN3O4S
Molecular Weight576.90 g/mol
Exact Mass575.03
IUPAC Name3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)cc1Br
InChIInChI=1S/C25H23BrClN3O4S/c1-3-33-21-13-8-16(14-19(21)26)24(32)30-25(35)29-18-11-9-17(10-12-18)28-23(31)15(2)34-22-7-5-4-6-20(22)27/h4-15H,3H2,1-2H3,(H,28,31)(H2,29,30,32,35)
InChIKeyKHKFUAIUSCOWPZ-UHFFFAOYSA-N
XLogP6.03
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 43888101
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 43887864
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide (CID 43888132) is 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)Oc3ccccc3Cl)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is KHKFUAIUSCOWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O4S/c1-3-33-21-13-8-16(14-19(21)26)24(32)30-25(35)29-18-11-9-17(10-12-18)28-23(31)15(2)34-22-7-5-4-6-20(22)27/h4-15H,3H2,1-2H3,(H,28,31)(H2,29,30,32,35).
What are the key properties of 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 576.90 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 43888132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).