N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide

C25H24BrN3O3S — CID 17343077

IUPACN-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1Br
InChIInChI=1S/C25H24BrN3O3S/c1-2-14-32-22-13-12-18(15-20(22)26)23(30)29-25(33)28-21-11-7-6-10-19(21)24(31)27-16-17-8-4-3-5-9-17/h3-13,15H,2,14,16H2,1H3,(H,27,31)(H2,28,29,30,33)
InChIKeyLOVAPSOMIIOIPS-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.29
Rot. Bonds8

About N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide

N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide (PubChem CID 17343077) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
PubChem CID17343077
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC NameN-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1Br
InChIInChI=1S/C25H24BrN3O3S/c1-2-14-32-22-13-12-18(15-20(22)26)23(30)29-25(33)28-21-11-7-6-10-19(21)24(31)27-16-17-8-4-3-5-9-17/h3-13,15H,2,14,16H2,1H3,(H,27,31)(H2,28,29,30,33)
InChIKeyLOVAPSOMIIOIPS-UHFFFAOYSA-N
XLogP5.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide 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-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
N-[2-(benzylcarbamoyl)phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356400
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234

Frequently Asked Questions

What is the IUPAC name of N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide?
The IUPAC name of N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide (CID 17343077) is N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide.
What is the SMILES notation for N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide?
The canonical SMILES for N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1Br.
What is the InChIKey of N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide?
The InChIKey is LOVAPSOMIIOIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-2-14-32-22-13-12-18(15-20(22)26)23(30)29-25(33)28-21-11-7-6-10-19(21)24(31)27-16-17-8-4-3-5-9-17/h3-13,15H,2,14,16H2,1H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide?
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide has a molecular weight of 526.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide is sourced from PubChem (CID 17343077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).