N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C16H22N2S — CID 136746896

IUPACN-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESc1ccc(CC/N=C2/NC3CCCCC3CS2)cc1
InChIInChI=1S/C16H22N2S/c1-2-6-13(7-3-1)10-11-17-16-18-15-9-5-4-8-14(15)12-19-16/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,18)
InChIKeyZVZNGFVOEUQMMB-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.48
Rot. Bonds3

About N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136746896) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136746896
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESc1ccc(CC/N=C2/NC3CCCCC3CS2)cc1
InChIInChI=1S/C16H22N2S/c1-2-6-13(7-3-1)10-11-17-16-18-15-9-5-4-8-14(15)12-19-16/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,18)
InChIKeyZVZNGFVOEUQMMB-UHFFFAOYSA-N
XLogP3.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine 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-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136746896) is N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is c1ccc(CC/N=C2/NC3CCCCC3CS2)cc1.
What is the InChIKey of N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is ZVZNGFVOEUQMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-2-6-13(7-3-1)10-11-17-16-18-15-9-5-4-8-14(15)12-19-16/h1-3,6-7,14-15H,4-5,8-12H2,(H,17,18).
What are the key properties of N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 274.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136746896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).