4-(2-thiomorpholin-4-ylethylamino)benzoic acid

C13H18N2O2S — CID 106325856

IUPAC4-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCN2CCSCC2)cc1
InChIInChI=1S/C13H18N2O2S/c16-13(17)11-1-3-12(4-2-11)14-5-6-15-7-9-18-10-8-15/h1-4,14H,5-10H2,(H,16,17)
InChIKeyRZFSUPMVGNRTLZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.85
Rot. Bonds5

About 4-(2-thiomorpholin-4-ylethylamino)benzoic acid

4-(2-thiomorpholin-4-ylethylamino)benzoic acid (PubChem CID 106325856) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(2-thiomorpholin-4-ylethylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-thiomorpholin-4-ylethylamino)benzoic acid
PubChem CID106325856
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCN2CCSCC2)cc1
InChIInChI=1S/C13H18N2O2S/c16-13(17)11-1-3-12(4-2-11)14-5-6-15-7-9-18-10-8-15/h1-4,14H,5-10H2,(H,16,17)
InChIKeyRZFSUPMVGNRTLZ-UHFFFAOYSA-N
XLogP1.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-piperazin-1-ylethylamino)benzoic acid
CID 62230184
4-N-(2-thiomorpholin-4-ylethyl)benzene-1,4-diamine
CID 106324704
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327268
4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline
CID 62557767
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
5-chloro-6-(2-thiomorpholin-4-ylethylamino)pyridine-3-carboxylic acid
CID 114173858
2-bromo-6-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327266
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-methyl-3-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326087
4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325595
2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
CID 106305212

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The IUPAC name of 4-(2-thiomorpholin-4-ylethylamino)benzoic acid (CID 106325856) is 4-(2-thiomorpholin-4-ylethylamino)benzoic acid.
What is the SMILES notation for 4-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The canonical SMILES for 4-(2-thiomorpholin-4-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCN2CCSCC2)cc1.
What is the InChIKey of 4-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The InChIKey is RZFSUPMVGNRTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-13(17)11-1-3-12(4-2-11)14-5-6-15-7-9-18-10-8-15/h1-4,14H,5-10H2,(H,16,17).
What are the key properties of 4-(2-thiomorpholin-4-ylethylamino)benzoic acid?
4-(2-thiomorpholin-4-ylethylamino)benzoic acid has a molecular weight of 266.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiomorpholin-4-ylethylamino)benzoic acid is sourced from PubChem (CID 106325856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).