4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C13H12FN3O3S — CID 82906656

IUPAC4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H12FN3O3S/c14-9-1-2-10(8(5-9)6-15)16-13(20)17-3-4-21-7-11(17)12(18)19/h1-2,5,11H,3-4,7H2,(H,16,20)(H,18,19)
InChIKeyFSJIVPCRLUMQBX-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.73
Rot. Bonds2

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

4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906656) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82906656
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H12FN3O3S/c14-9-1-2-10(8(5-9)6-15)16-13(20)17-3-4-21-7-11(17)12(18)19/h1-2,5,11H,3-4,7H2,(H,16,20)(H,18,19)
InChIKeyFSJIVPCRLUMQBX-UHFFFAOYSA-N
XLogP1.73
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
(4R)-3-[(2-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61191848
3-[(2-chloro-4-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184642
4-[(5-fluoro-3-pyridinyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114254248
4-[(4-bromo-2-ethylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906247
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82906656) is 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is N#Cc1cc(F)ccc1NC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is FSJIVPCRLUMQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-9-1-2-10(8(5-9)6-15)16-13(20)17-3-4-21-7-11(17)12(18)19/h1-2,5,11H,3-4,7H2,(H,16,20)(H,18,19).
What are the key properties of 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).