3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide

C18H18BrN3O3S — CID 54791485

IUPAC3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-25-10-9-20-16(23)12-5-7-15(8-6-12)21-18(26)22-17(24)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,23)(H2,21,22,24,26)
InChIKeyTYJFBHHOMLKQPZ-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.95
Rot. Bonds6

About 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 54791485) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID54791485
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-25-10-9-20-16(23)12-5-7-15(8-6-12)21-18(26)22-17(24)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,23)(H2,21,22,24,26)
InChIKeyTYJFBHHOMLKQPZ-UHFFFAOYSA-N
XLogP2.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide 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-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
3-bromo-N-[4-(3-methoxypropylcarbamoyl)phenyl]benzamide
CID 54790791
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 54791485) is 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide is COCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is TYJFBHHOMLKQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-25-10-9-20-16(23)12-5-7-15(8-6-12)21-18(26)22-17(24)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 436.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).