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

C13H15FN2O3S — CID 82904708

IUPAC4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCSCC2C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O3S/c1-8-2-3-9(6-10(8)14)15-13(19)16-4-5-20-7-11(16)12(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyCLVSYVIMWYVVET-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.17
Rot. Bonds2

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

4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904708) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904708
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCSCC2C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O3S/c1-8-2-3-9(6-10(8)14)15-13(19)16-4-5-20-7-11(16)12(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyCLVSYVIMWYVVET-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
3-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62814100
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
4-[(5-fluoro-3-pyridinyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114254248
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
(4R)-3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65437388
4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 104727745
3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65436999
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904708) is 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is Cc1ccc(NC(=O)N2CCSCC2C(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CLVSYVIMWYVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-8-2-3-9(6-10(8)14)15-13(19)16-4-5-20-7-11(16)12(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).