tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole

C38H78N4S4 — CID 159429601

IUPACtetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole
SMILESC.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1cncs1.Cc1cscn1.Cc1nccs1.c1cscn1
InChIInChI=1S/4C5H12.3C4H5NS.C3H3NS.3CH4/c4*1-5(2,3)4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-2-5-3-4-1;;;/h4*1-4H3;3*2-3H,1H3;1-3H;3*1H4
InChIKeyLQUXEWUVCWFGJG-UHFFFAOYSA-N
MW719.34 g/mol
LogP15.62
Rot. Bonds

About tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole

tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole (PubChem CID 159429601) has the molecular formula C38H78N4S4 and a molecular weight of 719.34 g/mol. Its IUPAC name is tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole.

Molecular Properties

Compound Nametetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole
PubChem CID159429601
Molecular FormulaC38H78N4S4
Molecular Weight719.34 g/mol
Exact Mass718.51
IUPAC Nametetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole
SMILESC.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1cncs1.Cc1cscn1.Cc1nccs1.c1cscn1
InChIInChI=1S/4C5H12.3C4H5NS.C3H3NS.3CH4/c4*1-5(2,3)4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-2-5-3-4-1;;;/h4*1-4H3;3*2-3H,1H3;1-3H;3*1H4
InChIKeyLQUXEWUVCWFGJG-UHFFFAOYSA-N
XLogP15.62
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.34
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole?
The IUPAC name of tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole (CID 159429601) is tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole.
What is the SMILES notation for tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole?
The canonical SMILES for tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole is C.C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cc1cncs1.Cc1cscn1.Cc1nccs1.c1cscn1.
What is the InChIKey of tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole?
The InChIKey is LQUXEWUVCWFGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H12.3C4H5NS.C3H3NS.3CH4/c4*1-5(2,3)4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-2-5-3-4-1;;;/h4*1-4H3;3*2-3H,1H3;1-3H;3*1H4.
What are the key properties of tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole?
tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole has a molecular weight of 719.34 g/mol, XLogP of 15.62, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2-dimethylpropane);methane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1,3-thiazole is sourced from PubChem (CID 159429601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).