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

C15H18ClFN2S — CID 136747087

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFc1ccc(C/N=C2/NC3CCCCC3CS2)cc1Cl
InChIInChI=1S/C15H18ClFN2S/c16-12-7-10(5-6-13(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)
InChIKeyIRCLNMPYHBZTPD-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.23
Rot. Bonds2

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

N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747087) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747087
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFc1ccc(C/N=C2/NC3CCCCC3CS2)cc1Cl
InChIInChI=1S/C15H18ClFN2S/c16-12-7-10(5-6-13(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)
InChIKeyIRCLNMPYHBZTPD-UHFFFAOYSA-N
XLogP4.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.23
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-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747087) is N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is Fc1ccc(C/N=C2/NC3CCCCC3CS2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is IRCLNMPYHBZTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c16-12-7-10(5-6-13(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-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 312.84 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).