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

C14H19N3S — CID 136746919

IUPACN-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESc1cncc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C14H19N3S/c1-2-6-13-12(5-1)10-18-14(17-13)16-9-11-4-3-7-15-8-11/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,16,17)
InChIKeyRBVPQIVDAFSUBR-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.83
Rot. Bonds2

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

N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136746919) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136746919
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESc1cncc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C14H19N3S/c1-2-6-13-12(5-1)10-18-14(17-13)16-9-11-4-3-7-15-8-11/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,16,17)
InChIKeyRBVPQIVDAFSUBR-UHFFFAOYSA-N
XLogP2.83
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.83
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 N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136746919) is N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is c1cncc(C/N=C2/NC3CCCCC3CS2)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is RBVPQIVDAFSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-6-13-12(5-1)10-18-14(17-13)16-9-11-4-3-7-15-8-11/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H,16,17).
What are the key properties of N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 261.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136746919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).