3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

C14H12BrN3S — CID 82799989

IUPAC3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2ccc(C#N)cc2Br)nc(C)c1C
InChIInChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-13-5-4-11(7-16)6-12(13)15/h4-6H,1-3H3
InChIKeyWJTCEDYKIUBLTR-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.19
Rot. Bonds2

About 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 82799989) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID82799989
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2ccc(C#N)cc2Br)nc(C)c1C
InChIInChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-13-5-4-11(7-16)6-12(13)15/h4-6H,1-3H3
InChIKeyWJTCEDYKIUBLTR-UHFFFAOYSA-N
XLogP4.19
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 65041045
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 102818528
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 82798703
3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 113430122
3-bromo-4-(1H-imidazol-2-ylsulfanyl)benzonitrile
CID 107780047
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile
CID 82799677
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700522
2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 78911034
3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
CID 82809085

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (CID 82799989) is 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is Cc1nc(Sc2ccc(C#N)cc2Br)nc(C)c1C.
What is the InChIKey of 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is WJTCEDYKIUBLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-13-5-4-11(7-16)6-12(13)15/h4-6H,1-3H3.
What are the key properties of 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 334.24 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 82799989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).