3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine

C9H16N2S — CID 57375407

IUPAC3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine
SMILES[H]/N=C1\SC(CC)CC2CCCN12
InChIInChI=1S/C9H16N2S/c1-2-8-6-7-4-3-5-11(7)9(10)12-8/h7-8,10H,2-6H2,1H3/b10-9-
InChIKeyVPKNLFLWKCPHLI-KTKRTIGZSA-N
MW184.31 g/mol
LogP2.30
Rot. Bonds1

About 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine

3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine (PubChem CID 57375407) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine.

Molecular Properties

Compound Name3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine
PubChem CID57375407
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine
SMILES[H]/N=C1\SC(CC)CC2CCCN12
InChIInChI=1S/C9H16N2S/c1-2-8-6-7-4-3-5-11(7)9(10)12-8/h7-8,10H,2-6H2,1H3/b10-9-
InChIKeyVPKNLFLWKCPHLI-KTKRTIGZSA-N
XLogP2.30
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.30
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 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine?
The IUPAC name of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine (CID 57375407) is 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine.
What is the SMILES notation for 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine?
The canonical SMILES for 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine is [H]/N=C1\SC(CC)CC2CCCN12.
What is the InChIKey of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine?
The InChIKey is VPKNLFLWKCPHLI-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H16N2S/c1-2-8-6-7-4-3-5-11(7)9(10)12-8/h7-8,10H,2-6H2,1H3/b10-9-.
What are the key properties of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine?
3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine has a molecular weight of 184.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine is sourced from PubChem (CID 57375407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).