bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane

C33H52N8S — CID 158295458

IUPACbis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane
SMILESC.C.C.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.Cc1nnc(C)s1
InChIInChI=1S/2C7H9N.2C6H8N2.C4H6N2S.3CH4/c2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5;1-3-5-6-4(2)7-3;;;/h2*3-5H,1-2H3;2*3-4H,1-2H3;1-2H3;3*1H4
InChIKeyGLVWJDAMTMKUFT-UHFFFAOYSA-N
MW592.90 g/mol
LogP8.65
Rot. Bonds

About bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane

bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane (PubChem CID 158295458) has the molecular formula C33H52N8S and a molecular weight of 592.90 g/mol. Its IUPAC name is bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane.

Molecular Properties

Compound Namebis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane
PubChem CID158295458
Molecular FormulaC33H52N8S
Molecular Weight592.90 g/mol
Exact Mass592.40
IUPAC Namebis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane
SMILESC.C.C.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.Cc1nnc(C)s1
InChIInChI=1S/2C7H9N.2C6H8N2.C4H6N2S.3CH4/c2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5;1-3-5-6-4(2)7-3;;;/h2*3-5H,1-2H3;2*3-4H,1-2H3;1-2H3;3*1H4
InChIKeyGLVWJDAMTMKUFT-UHFFFAOYSA-N
XLogP8.65
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane?
The IUPAC name of bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane (CID 158295458) is bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane.
What is the SMILES notation for bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane?
The canonical SMILES for bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane is C.C.C.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.Cc1nnc(C)s1.
What is the InChIKey of bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane?
The InChIKey is GLVWJDAMTMKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N.2C6H8N2.C4H6N2S.3CH4/c2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5;1-3-5-6-4(2)7-3;;;/h2*3-5H,1-2H3;2*3-4H,1-2H3;1-2H3;3*1H4.
What are the key properties of bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane?
bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane has a molecular weight of 592.90 g/mol, XLogP of 8.65, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethyl-1,3,4-thiadiazole;methane is sourced from PubChem (CID 158295458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).