2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile

C14H10F3N3S2 — CID 2801148

IUPAC2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(Sc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C14H10F3N3S2/c1-8-19-12(21-2)11(7-18)13(20-8)22-10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3
InChIKeyXHTXJDHHYFOGKY-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.55
Rot. Bonds3

About 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile

2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 2801148) has the molecular formula C14H10F3N3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID2801148
Molecular FormulaC14H10F3N3S2
Molecular Weight341.38 g/mol
Exact Mass341.03
IUPAC Name2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(Sc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C14H10F3N3S2/c1-8-19-12(21-2)11(7-18)13(20-8)22-10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3
InChIKeyXHTXJDHHYFOGKY-UHFFFAOYSA-N
XLogP4.55
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile (CID 2801148) is 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile is CSc1nc(C)nc(Sc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is XHTXJDHHYFOGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S2/c1-8-19-12(21-2)11(7-18)13(20-8)22-10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 341.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2801148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).