benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole

C21H33N3S — CID 160538110

IUPACbenzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole
SMILESCC.CC.CC.CCc1nccc(-c2cscn2)n1.c1ccccc1
InChIInChI=1S/C9H9N3S.C6H6.3C2H6/c1-2-9-10-4-3-7(12-9)8-5-13-6-11-8;1-2-4-6-5-3-1;3*1-2/h3-6H,2H2,1H3;1-6H;3*1-2H3
InChIKeyQWKQKNUCVJVHDL-UHFFFAOYSA-N
MW359.58 g/mol
LogP6.93
Rot. Bonds2

About benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole

benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole (PubChem CID 160538110) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Namebenzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole
PubChem CID160538110
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Namebenzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole
SMILESCC.CC.CC.CCc1nccc(-c2cscn2)n1.c1ccccc1
InChIInChI=1S/C9H9N3S.C6H6.3C2H6/c1-2-9-10-4-3-7(12-9)8-5-13-6-11-8;1-2-4-6-5-3-1;3*1-2/h3-6H,2H2,1H3;1-6H;3*1-2H3
InChIKeyQWKQKNUCVJVHDL-UHFFFAOYSA-N
XLogP6.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethylpyrimidin-4-yl)-1,3-thiazole
CID 160538111
ethane;4-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazole
CID 90793423
[2-(2-ethylpyrimidin-4-yl)phenyl]methanamine
CID 105466934
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
4-(4-methyl-2-pyridinyl)-1,3-thiazole
CID 131134487
4-(4-ethylphenyl)-1,3-thiazole
CID 3919361
4-(2-ethylpyrimidin-4-yl)benzaldehyde
CID 105465944
ethane;2-ethyl-4-propan-2-ylpyrimidine
CID 154681512
1-(2-ethylpyrimidin-4-yl)-2-methylpropan-2-amine
CID 83857531
ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol
CID 165133315
4-ethenyl-2-ethylpyrimidine
CID 67765134
4-(2,6-dideuteriophenyl)-1,3-thiazole
CID 101141064

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole?
The IUPAC name of benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole (CID 160538110) is benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole.
What is the SMILES notation for benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole?
The canonical SMILES for benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole is CC.CC.CC.CCc1nccc(-c2cscn2)n1.c1ccccc1.
What is the InChIKey of benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole?
The InChIKey is QWKQKNUCVJVHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S.C6H6.3C2H6/c1-2-9-10-4-3-7(12-9)8-5-13-6-11-8;1-2-4-6-5-3-1;3*1-2/h3-6H,2H2,1H3;1-6H;3*1-2H3.
What are the key properties of benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole?
benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole has a molecular weight of 359.58 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;4-(2-ethylpyrimidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 160538110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).