N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

C16H20N2S — CID 136747201

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESc1ccc2c(c1)CC2C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C16H20N2S/c1-2-6-14-11(4-1)8-13(14)9-17-16-18-15-7-3-5-12(15)10-19-16/h1-2,4,6,12-13,15H,3,5,7-10H2,(H,17,18)
InChIKeyHOVISFBFUSVUHB-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.19
Rot. Bonds2

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136747201) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136747201
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESc1ccc2c(c1)CC2C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C16H20N2S/c1-2-6-14-11(4-1)8-13(14)9-17-16-18-15-7-3-5-12(15)10-19-16/h1-2,4,6,12-13,15H,3,5,7-10H2,(H,17,18)
InChIKeyHOVISFBFUSVUHB-UHFFFAOYSA-N
XLogP3.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine with MolForge

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Related Compounds

N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746896
N-[(2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136746966
N-[(4-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746913
N-[(2-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746965
N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747468
N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747063
N-[(4-ethylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747379
N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746915
N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746919
N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746998
1-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 136747265
N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747373

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136747201) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is c1ccc2c(c1)CC2C/N=C1/NC2CCCC2CS1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is HOVISFBFUSVUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-6-14-11(4-1)8-13(14)9-17-16-18-15-7-3-5-12(15)10-19-16/h1-2,4,6,12-13,15H,3,5,7-10H2,(H,17,18).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 272.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).