5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine

C15H27N3OS — CID 140917809

IUPAC5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine
SMILESCC1CC2N/C(=N/CCN3CCOCC3)SC2CC1C
InChIInChI=1S/C15H27N3OS/c1-11-9-13-14(10-12(11)2)20-15(17-13)16-3-4-18-5-7-19-8-6-18/h11-14H,3-10H2,1-2H3,(H,16,17)
InChIKeyXMNKZLOKHFLCQC-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.81
Rot. Bonds3

About 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine

5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine (PubChem CID 140917809) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine
PubChem CID140917809
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine
SMILESCC1CC2N/C(=N/CCN3CCOCC3)SC2CC1C
InChIInChI=1S/C15H27N3OS/c1-11-9-13-14(10-12(11)2)20-15(17-13)16-3-4-18-5-7-19-8-6-18/h11-14H,3-10H2,1-2H3,(H,16,17)
InChIKeyXMNKZLOKHFLCQC-UHFFFAOYSA-N
XLogP1.81
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine?
The IUPAC name of 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine (CID 140917809) is 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine.
What is the SMILES notation for 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine?
The canonical SMILES for 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine is CC1CC2N/C(=N/CCN3CCOCC3)SC2CC1C.
What is the InChIKey of 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine?
The InChIKey is XMNKZLOKHFLCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-11-9-13-14(10-12(11)2)20-15(17-13)16-3-4-18-5-7-19-8-6-18/h11-14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine?
5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine has a molecular weight of 297.47 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine is sourced from PubChem (CID 140917809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).