4-(2-thiomorpholin-4-ylethyl)aniline

C12H18N2S — CID 28787588

IUPAC4-(2-thiomorpholin-4-ylethyl)aniline
SMILESNc1ccc(CCN2CCSCC2)cc1
InChIInChI=1S/C12H18N2S/c13-12-3-1-11(2-4-12)5-6-14-7-9-15-10-8-14/h1-4H,5-10,13H2
InChIKeyQLEWSVVVLAMGRE-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.86
Rot. Bonds3

About 4-(2-thiomorpholin-4-ylethyl)aniline

4-(2-thiomorpholin-4-ylethyl)aniline (PubChem CID 28787588) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-(2-thiomorpholin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-(2-thiomorpholin-4-ylethyl)aniline
PubChem CID28787588
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-(2-thiomorpholin-4-ylethyl)aniline
SMILESNc1ccc(CCN2CCSCC2)cc1
InChIInChI=1S/C12H18N2S/c13-12-3-1-11(2-4-12)5-6-14-7-9-15-10-8-14/h1-4H,5-10,13H2
InChIKeyQLEWSVVVLAMGRE-UHFFFAOYSA-N
XLogP1.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thiomorpholin-4-ylethyl)aniline?
The IUPAC name of 4-(2-thiomorpholin-4-ylethyl)aniline (CID 28787588) is 4-(2-thiomorpholin-4-ylethyl)aniline.
What is the SMILES notation for 4-(2-thiomorpholin-4-ylethyl)aniline?
The canonical SMILES for 4-(2-thiomorpholin-4-ylethyl)aniline is Nc1ccc(CCN2CCSCC2)cc1.
What is the InChIKey of 4-(2-thiomorpholin-4-ylethyl)aniline?
The InChIKey is QLEWSVVVLAMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c13-12-3-1-11(2-4-12)5-6-14-7-9-15-10-8-14/h1-4H,5-10,13H2.
What are the key properties of 4-(2-thiomorpholin-4-ylethyl)aniline?
4-(2-thiomorpholin-4-ylethyl)aniline has a molecular weight of 222.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiomorpholin-4-ylethyl)aniline is sourced from PubChem (CID 28787588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).