tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene

C26H38N2S — CID 158723352

IUPACtert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1cccs1.CC(C)(C)c1cncnc1
InChIInChI=1S/C10H14.C8H12N2.C8H12S/c1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-4-6-9-7/h4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyIKEOKZBGSWCUEA-UHFFFAOYSA-N
MW410.67 g/mol
LogP7.80
Rot. Bonds

About tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene

tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene (PubChem CID 158723352) has the molecular formula C26H38N2S and a molecular weight of 410.67 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene.

Molecular Properties

Compound Nametert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene
PubChem CID158723352
Molecular FormulaC26H38N2S
Molecular Weight410.67 g/mol
Exact Mass410.28
IUPAC Nametert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1cccs1.CC(C)(C)c1cncnc1
InChIInChI=1S/C10H14.C8H12N2.C8H12S/c1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-4-6-9-7/h4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyIKEOKZBGSWCUEA-UHFFFAOYSA-N
XLogP7.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylthiophene;methanamine
CID 143976463
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
2-methyl-N-(pyrimidin-5-ylmethyl)-2-thiophen-2-ylpropan-1-amine
CID 78963637
2-tert-butylthiophene;oxaldehyde
CID 175171370
2-[dichloro(phenyl)methyl]thiophene
CID 12792430
2-(chloro-phenyl-thiophen-2-ylmethyl)thiophene
CID 139749250
CID 171375456
CID 171375456
2-(2-bromopropan-2-yl)thiophene
CID 174915633
(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
CID 751171
5-tert-butyl-N-(2-methyl-2-thiophen-2-ylpropyl)pyridin-2-amine
CID 107874798
(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-phenyl-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 72714285
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene?
The IUPAC name of tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene (CID 158723352) is tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene.
What is the SMILES notation for tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene?
The canonical SMILES for tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene is CC(C)(C)c1ccccc1.CC(C)(C)c1cccs1.CC(C)(C)c1cncnc1.
What is the InChIKey of tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene?
The InChIKey is IKEOKZBGSWCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H12N2.C8H12S/c1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-4-6-9-7/h4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene?
tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene has a molecular weight of 410.67 g/mol, XLogP of 7.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;5-tert-butylpyrimidine;2-tert-butylthiophene is sourced from PubChem (CID 158723352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).