2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine

C11H20N2S — CID 123441329

IUPAC2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine
SMILESCC1=CC(C)NCC(C)=NC(C)SC1
InChIInChI=1S/C11H20N2S/c1-8-5-9(2)12-6-10(3)13-11(4)14-7-8/h5,9,11-12H,6-7H2,1-4H3
InChIKeyZRUYQPZNDFAODG-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.46
Rot. Bonds

About 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine

2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine (PubChem CID 123441329) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine.

Molecular Properties

Compound Name2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine
PubChem CID123441329
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine
SMILESCC1=CC(C)NCC(C)=NC(C)SC1
InChIInChI=1S/C11H20N2S/c1-8-5-9(2)12-6-10(3)13-11(4)14-7-8/h5,9,11-12H,6-7H2,1-4H3
InChIKeyZRUYQPZNDFAODG-UHFFFAOYSA-N
XLogP2.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine?
The IUPAC name of 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine (CID 123441329) is 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine.
What is the SMILES notation for 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine?
The canonical SMILES for 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine is CC1=CC(C)NCC(C)=NC(C)SC1.
What is the InChIKey of 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine?
The InChIKey is ZRUYQPZNDFAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-8-5-9(2)12-6-10(3)13-11(4)14-7-8/h5,9,11-12H,6-7H2,1-4H3.
What are the key properties of 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine?
2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine has a molecular weight of 212.36 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,9-tetramethyl-5,6,7,10-tetrahydro-2H-1,3,6-thiadiazecine is sourced from PubChem (CID 123441329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).