4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C13H15BrN2O3S — CID 82906447

IUPAC4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCSCC2C(=O)O)c1Br
InChIInChI=1S/C13H15BrN2O3S/c1-8-3-2-4-9(11(8)14)15-13(19)16-5-6-20-7-10(16)12(17)18/h2-4,10H,5-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyZRHMSXCPRDFRTK-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.79
Rot. Bonds2

About 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906447) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82906447
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCSCC2C(=O)O)c1Br
InChIInChI=1S/C13H15BrN2O3S/c1-8-3-2-4-9(11(8)14)15-13(19)16-5-6-20-7-10(16)12(17)18/h2-4,10H,5-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyZRHMSXCPRDFRTK-UHFFFAOYSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704
4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 104727745
3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61200074
(4R)-3-[(2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61196484
4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906247
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904543

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82906447) is 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is Cc1cccc(NC(=O)N2CCSCC2C(=O)O)c1Br.
What is the InChIKey of 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is ZRHMSXCPRDFRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-8-3-2-4-9(11(8)14)15-13(19)16-5-6-20-7-10(16)12(17)18/h2-4,10H,5-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 359.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).