3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile

C16H19N3S — CID 136747074

IUPAC3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
SMILESN#Cc1cccc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C16H19N3S/c17-9-12-4-3-5-13(8-12)10-18-16-19-15-7-2-1-6-14(15)11-20-16/h3-5,8,14-15H,1-2,6-7,10-11H2,(H,18,19)
InChIKeyLSZJVSCTKSPIBZ-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.31
Rot. Bonds2

About 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile

3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile (PubChem CID 136747074) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
PubChem CID136747074
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
SMILESN#Cc1cccc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C16H19N3S/c17-9-12-4-3-5-13(8-12)10-18-16-19-15-7-2-1-6-14(15)11-20-16/h3-5,8,14-15H,1-2,6-7,10-11H2,(H,18,19)
InChIKeyLSZJVSCTKSPIBZ-UHFFFAOYSA-N
XLogP3.31
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
The IUPAC name of 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile (CID 136747074) is 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile is N#Cc1cccc(C/N=C2/NC3CCCCC3CS2)c1.
What is the InChIKey of 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
The InChIKey is LSZJVSCTKSPIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c17-9-12-4-3-5-13(8-12)10-18-16-19-15-7-2-1-6-14(15)11-20-16/h3-5,8,14-15H,1-2,6-7,10-11H2,(H,18,19).
What are the key properties of 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile?
3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile has a molecular weight of 285.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile is sourced from PubChem (CID 136747074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).