5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide

C18H18BrN3O3S — CID 17230990

IUPAC5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C18H18BrN3O3S/c1-3-20-16(23)11-5-4-6-13(9-11)21-18(26)22-17(24)14-10-12(19)7-8-15(14)25-2/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyGIJIVMHNEURGEO-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.33
Rot. Bonds5

About 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17230990) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17230990
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1
InChIInChI=1S/C18H18BrN3O3S/c1-3-20-16(23)11-5-4-6-13(9-11)21-18(26)22-17(24)14-10-12(19)7-8-15(14)25-2/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyGIJIVMHNEURGEO-UHFFFAOYSA-N
XLogP3.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 17230990) is 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is CCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1.
What is the InChIKey of 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is GIJIVMHNEURGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-3-20-16(23)11-5-4-6-13(9-11)21-18(26)22-17(24)14-10-12(19)7-8-15(14)25-2/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17230990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).