2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C14H18N2O3S2 — CID 66444509

IUPAC2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCSc1cccc(NC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C14H18N2O3S2/c1-20-12-4-2-3-10(7-12)15-14(19)16-5-6-21-9-11(16)8-13(17)18/h2-4,7,11H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyKJRDDMZRDVFWMS-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444509) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444509
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCSc1cccc(NC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C14H18N2O3S2/c1-20-12-4-2-3-10(7-12)15-14(19)16-5-6-21-9-11(16)8-13(17)18/h2-4,7,11H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyKJRDDMZRDVFWMS-UHFFFAOYSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61181332
2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107586090
2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445704
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66444586
2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443344
2-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 122331378
2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66444509) is 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CSc1cccc(NC(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is KJRDDMZRDVFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-20-12-4-2-3-10(7-12)15-14(19)16-5-6-21-9-11(16)8-13(17)18/h2-4,7,11H,5-6,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 326.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).