4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid

C13H14Cl2N2O3S — CID 104727745

IUPAC4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1cc(Cl)c(NC(=O)N2CCSCC2C(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3S/c1-7-4-9(15)10(5-8(7)14)16-13(20)17-2-3-21-6-11(17)12(18)19/h4-5,11H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyXADSSRNTYGTXSD-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.34
Rot. Bonds2

About 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 104727745) has the molecular formula C13H14Cl2N2O3S and a molecular weight of 349.24 g/mol. Its IUPAC name is 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID104727745
Molecular FormulaC13H14Cl2N2O3S
Molecular Weight349.24 g/mol
Exact Mass348.01
IUPAC Name4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1cc(Cl)c(NC(=O)N2CCSCC2C(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3S/c1-7-4-9(15)10(5-8(7)14)16-13(20)17-2-3-21-6-11(17)12(18)19/h4-5,11H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyXADSSRNTYGTXSD-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 104727745) is 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is Cc1cc(Cl)c(NC(=O)N2CCSCC2C(=O)O)cc1Cl.
What is the InChIKey of 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is XADSSRNTYGTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3S/c1-7-4-9(15)10(5-8(7)14)16-13(20)17-2-3-21-6-11(17)12(18)19/h4-5,11H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 349.24 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 104727745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).