4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid

C12H13FN2O3S — CID 82904159

IUPAC4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid
SMILESNC(=O)c1ccc(N2CCSCC2C(=O)O)c(F)c1
InChIInChI=1S/C12H13FN2O3S/c13-8-5-7(11(14)16)1-2-9(8)15-3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6H2,(H2,14,16)(H,17,18)
InChIKeyKHNOJTFTHQKHJG-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.93
Rot. Bonds3

About 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid

4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904159) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid
PubChem CID82904159
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid
SMILESNC(=O)c1ccc(N2CCSCC2C(=O)O)c(F)c1
InChIInChI=1S/C12H13FN2O3S/c13-8-5-7(11(14)16)1-2-9(8)15-3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6H2,(H2,14,16)(H,17,18)
InChIKeyKHNOJTFTHQKHJG-UHFFFAOYSA-N
XLogP0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid (CID 82904159) is 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid is NC(=O)c1ccc(N2CCSCC2C(=O)O)c(F)c1.
What is the InChIKey of 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid?
The InChIKey is KHNOJTFTHQKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-8-5-7(11(14)16)1-2-9(8)15-3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6H2,(H2,14,16)(H,17,18).
What are the key properties of 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid?
4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-2-fluorophenyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).