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

C18H18BrN3O3S — CID 17232156

IUPAC5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C18H18BrN3O3S/c1-22(2)17(24)11-5-4-6-13(9-11)20-18(26)21-16(23)14-10-12(19)7-8-15(14)25-3/h4-10H,1-3H3,(H2,20,21,23,26)
InChIKeyCXWIPXIZDZJJAW-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.29
Rot. Bonds4

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

5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17232156) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17232156
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C18H18BrN3O3S/c1-22(2)17(24)11-5-4-6-13(9-11)20-18(26)21-16(23)14-10-12(19)7-8-15(14)25-3/h4-10H,1-3H3,(H2,20,21,23,26)
InChIKeyCXWIPXIZDZJJAW-UHFFFAOYSA-N
XLogP3.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 17232156) is 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is CXWIPXIZDZJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-22(2)17(24)11-5-4-6-13(9-11)20-18(26)21-16(23)14-10-12(19)7-8-15(14)25-3/h4-10H,1-3H3,(H2,20,21,23,26).
What are the key properties of 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17232156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).