N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine

C13H20N2OS — CID 54977464

IUPACN-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCS(=O)CC2)cc1
InChIInChI=1S/C13H20N2OS/c1-2-14-11-12-3-5-13(6-4-12)15-7-9-17(16)10-8-15/h3-6,14H,2,7-11H2,1H3
InChIKeyTUASJYXYEPCXLH-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.36
Rot. Bonds4

About N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine

N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine (PubChem CID 54977464) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
PubChem CID54977464
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCS(=O)CC2)cc1
InChIInChI=1S/C13H20N2OS/c1-2-14-11-12-3-5-13(6-4-12)15-7-9-17(16)10-8-15/h3-6,14H,2,7-11H2,1H3
InChIKeyTUASJYXYEPCXLH-UHFFFAOYSA-N
XLogP1.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62994333
1-[4-(ethylaminomethyl)phenyl]-4-methylpiperidin-4-ol
CID 81103568
1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670405
N-ethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777709
N-ethyl-2-[(4-piperidin-1-ylphenyl)methylamino]acetamide
CID 43398950
N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine
CID 107454554
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977416
N-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]ethanamine
CID 93007627
N-[[3-fluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]propan-1-amine
CID 106532578

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine (CID 54977464) is N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine is CCNCc1ccc(N2CCS(=O)CC2)cc1.
What is the InChIKey of N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine?
The InChIKey is TUASJYXYEPCXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-14-11-12-3-5-13(6-4-12)15-7-9-17(16)10-8-15/h3-6,14H,2,7-11H2,1H3.
What are the key properties of N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine?
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine has a molecular weight of 252.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 54977464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).