3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide

C22H16BrClFN3O3S — CID 43878101

IUPAC3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C22H16BrClFN3O3S/c1-31-19-8-5-13(10-16(19)23)21(30)28-22(32)27-14-4-2-3-12(9-14)20(29)26-15-6-7-18(25)17(24)11-15/h2-11H,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyIBKRGWRBOGZDOB-UHFFFAOYSA-N
MW536.81 g/mol
LogP5.63
Rot. Bonds5

About 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 43878101) has the molecular formula C22H16BrClFN3O3S and a molecular weight of 536.81 g/mol. Its IUPAC name is 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID43878101
Molecular FormulaC22H16BrClFN3O3S
Molecular Weight536.81 g/mol
Exact Mass534.98
IUPAC Name3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C22H16BrClFN3O3S/c1-31-19-8-5-13(10-16(19)23)21(30)28-22(32)27-14-4-2-3-12(9-14)20(29)26-15-6-7-18(25)17(24)11-15/h2-11H,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyIBKRGWRBOGZDOB-UHFFFAOYSA-N
XLogP5.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
CID 26166839
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
3-bromo-N-(3-bromo-4-fluorophenyl)-4-methoxybenzamide
CID 115661540
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 43878101) is 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is IBKRGWRBOGZDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFN3O3S/c1-31-19-8-5-13(10-16(19)23)21(30)28-22(32)27-14-4-2-3-12(9-14)20(29)26-15-6-7-18(25)17(24)11-15/h2-11H,1H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 536.81 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 43878101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).