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

C15H18F2N2S — CID 136746998

IUPACN-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFc1ccc(C/N=C2/NC3CCCCC3CS2)cc1F
InChIInChI=1S/C15H18F2N2S/c16-12-6-5-10(7-13(12)17)8-18-15-19-14-4-2-1-3-11(14)9-20-15/h5-7,11,14H,1-4,8-9H2,(H,18,19)
InChIKeySIJRUFBOYPLWNJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.72
Rot. Bonds2

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

N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136746998) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136746998
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFc1ccc(C/N=C2/NC3CCCCC3CS2)cc1F
InChIInChI=1S/C15H18F2N2S/c16-12-6-5-10(7-13(12)17)8-18-15-19-14-4-2-1-3-11(14)9-20-15/h5-7,11,14H,1-4,8-9H2,(H,18,19)
InChIKeySIJRUFBOYPLWNJ-UHFFFAOYSA-N
XLogP3.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136746998) is N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is Fc1ccc(C/N=C2/NC3CCCCC3CS2)cc1F.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is SIJRUFBOYPLWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c16-12-6-5-10(7-13(12)17)8-18-15-19-14-4-2-1-3-11(14)9-20-15/h5-7,11,14H,1-4,8-9H2,(H,18,19).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 296.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136746998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).