5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C11H21N3OS — CID 176519632

IUPAC5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1/NN=C(CCCCCCCOC)CS1
InChIInChI=1S/C11H21N3OS/c1-15-8-6-4-2-3-5-7-10-9-16-11(12)14-13-10/h2-9H2,1H3,(H2,12,14)
InChIKeyDXCUTNVFXPDHMD-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.60
Rot. Bonds8

About 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 176519632) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID176519632
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILES[H]/N=C1/NN=C(CCCCCCCOC)CS1
InChIInChI=1S/C11H21N3OS/c1-15-8-6-4-2-3-5-7-10-9-16-11(12)14-13-10/h2-9H2,1H3,(H2,12,14)
InChIKeyDXCUTNVFXPDHMD-UHFFFAOYSA-N
XLogP2.60
TPSA57.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 176519632) is 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is [H]/N=C1/NN=C(CCCCCCCOC)CS1.
What is the InChIKey of 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is DXCUTNVFXPDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-15-8-6-4-2-3-5-7-10-9-16-11(12)14-13-10/h2-9H2,1H3,(H2,12,14).
What are the key properties of 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 243.38 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxyheptyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 176519632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).