N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C16H22N2S — CID 106362593

IUPACN-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(NC1=NC2CCCCC2CS1)c1ccccc1
InChIInChI=1S/C16H22N2S/c1-12(13-7-3-2-4-8-13)17-16-18-15-10-6-5-9-14(15)11-19-16/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,17,18)
InChIKeyREJXHUMAWISQGT-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.00
Rot. Bonds2

About N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106362593) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106362593
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(NC1=NC2CCCCC2CS1)c1ccccc1
InChIInChI=1S/C16H22N2S/c1-12(13-7-3-2-4-8-13)17-16-18-15-10-6-5-9-14(15)11-19-16/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,17,18)
InChIKeyREJXHUMAWISQGT-UHFFFAOYSA-N
XLogP4.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106362593) is N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CC(NC1=NC2CCCCC2CS1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is REJXHUMAWISQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12(13-7-3-2-4-8-13)17-16-18-15-10-6-5-9-14(15)11-19-16/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,17,18).
What are the key properties of N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 274.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106362593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).