4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C12H12F2N2O3S — CID 82904395

IUPAC4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C12H12F2N2O3S/c13-7-2-1-3-8(10(7)14)15-12(19)16-4-5-20-6-9(16)11(17)18/h1-3,9H,4-6H2,(H,15,19)(H,17,18)
InChIKeyHIYQASLMJZGSHV-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.00
Rot. Bonds2

About 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904395) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904395
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C12H12F2N2O3S/c13-7-2-1-3-8(10(7)14)15-12(19)16-4-5-20-6-9(16)11(17)18/h1-3,9H,4-6H2,(H,15,19)(H,17,18)
InChIKeyHIYQASLMJZGSHV-UHFFFAOYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 104727745
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111
4-[(5-fluoro-3-pyridinyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114254248
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217
4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906247

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904395) is 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)Nc1cccc(F)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is HIYQASLMJZGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c13-7-2-1-3-8(10(7)14)15-12(19)16-4-5-20-6-9(16)11(17)18/h1-3,9H,4-6H2,(H,15,19)(H,17,18).
What are the key properties of 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 302.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).