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

C14H17BrN2O3S — CID 82906247

IUPAC4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H17BrN2O3S/c1-2-9-7-10(15)3-4-11(9)16-14(20)17-5-6-21-8-12(17)13(18)19/h3-4,7,12H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyOSUAVYJPSACNNL-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.05
Rot. Bonds3

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

4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906247) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82906247
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCc1cc(Br)ccc1NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C14H17BrN2O3S/c1-2-9-7-10(15)3-4-11(9)16-14(20)17-5-6-21-8-12(17)13(18)19/h3-4,7,12H,2,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyOSUAVYJPSACNNL-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
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
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183423

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82906247) is 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is CCc1cc(Br)ccc1NC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is OSUAVYJPSACNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-2-9-7-10(15)3-4-11(9)16-14(20)17-5-6-21-8-12(17)13(18)19/h3-4,7,12H,2,5-6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 373.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).