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

C14H12BrN3S — CID 102818528

IUPAC3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2cc(Br)cc(C#N)c2)nc(C)c1C
InChIInChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-13-5-11(7-16)4-12(15)6-13/h4-6H,1-3H3
InChIKeyZWCOAPICQCSFQL-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.19
Rot. Bonds2

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

3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 102818528) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID102818528
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1nc(Sc2cc(Br)cc(C#N)c2)nc(C)c1C
InChIInChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-13-5-11(7-16)4-12(15)6-13/h4-6H,1-3H3
InChIKeyZWCOAPICQCSFQL-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

3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 81282201
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 102818445
3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile
CID 102818471
N-[4-(3-bromo-5-cyanophenyl)sulfanylphenyl]acetamide
CID 102818363
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 102818339
3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 102818492
2,6-diaminopyridine-4-carbonitrile
CID 55284821
4-methyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridin-3-amine
CID 79176193
2-fluoro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 78911034
3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
CID 130778513

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (CID 102818528) is 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is Cc1nc(Sc2cc(Br)cc(C#N)c2)nc(C)c1C.
What is the InChIKey of 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is ZWCOAPICQCSFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-8-9(2)17-14(18-10(8)3)19-13-5-11(7-16)4-12(15)6-13/h4-6H,1-3H3.
What are the key properties of 3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
3-bromo-5-(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-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 102818528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).