4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C12H12Cl2N2O3S — CID 82906756

IUPAC4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c13-7-2-1-3-8(14)10(7)15-12(19)16-4-5-20-6-9(16)11(17)18/h1-3,9H,4-6H2,(H,15,19)(H,17,18)
InChIKeyYEUVEIGPULOAIC-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.03
Rot. Bonds2

About 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906756) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82906756
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC Name4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c13-7-2-1-3-8(14)10(7)15-12(19)16-4-5-20-6-9(16)11(17)18/h1-3,9H,4-6H2,(H,15,19)(H,17,18)
InChIKeyYEUVEIGPULOAIC-UHFFFAOYSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 104727745
4-[(2,3-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904395
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-[(2-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906447
4-[(3-nitrophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902217
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 78980263
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
1-[(2-chloro-6-methylphenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425691
4-[(4-bromo-3-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904704

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82906756) is 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YEUVEIGPULOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c13-7-2-1-3-8(14)10(7)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-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 335.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).