4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline

C11H16N2OS — CID 22569471

IUPAC4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESNc1ccc(CN2CCS(=O)CC2)cc1
InChIInChI=1S/C11H16N2OS/c12-11-3-1-10(2-4-11)9-13-5-7-15(14)8-6-13/h1-4H,5-9,12H2
InChIKeyMKTORDFOADPMDB-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.83
Rot. Bonds2

About 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline

4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline (PubChem CID 22569471) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
PubChem CID22569471
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
SMILESNc1ccc(CN2CCS(=O)CC2)cc1
InChIInChI=1S/C11H16N2OS/c12-11-3-1-10(2-4-11)9-13-5-7-15(14)8-6-13/h1-4H,5-9,12H2
InChIKeyMKTORDFOADPMDB-UHFFFAOYSA-N
XLogP0.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.83
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-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
The IUPAC name of 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline (CID 22569471) is 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline.
What is the SMILES notation for 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
The canonical SMILES for 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline is Nc1ccc(CN2CCS(=O)CC2)cc1.
What is the InChIKey of 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
The InChIKey is MKTORDFOADPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c12-11-3-1-10(2-4-11)9-13-5-7-15(14)8-6-13/h1-4H,5-9,12H2.
What are the key properties of 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline?
4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline has a molecular weight of 224.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline is sourced from PubChem (CID 22569471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).