2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H7F2N3S — CID 143172192

IUPAC2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2c(F)cccc2F)nc(=S)c1C#N
InChIInChI=1S/C12H7F2N3S/c1-6-7(5-15)12(18)17-11(16-6)10-8(13)3-2-4-9(10)14/h2-4H,1H3,(H,16,17,18)
InChIKeyROVZERNFPZLCHE-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.26
Rot. Bonds1

About 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143172192) has the molecular formula C12H7F2N3S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143172192
Molecular FormulaC12H7F2N3S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2c(F)cccc2F)nc(=S)c1C#N
InChIInChI=1S/C12H7F2N3S/c1-6-7(5-15)12(18)17-11(16-6)10-8(13)3-2-4-9(10)14/h2-4H,1H3,(H,16,17,18)
InChIKeyROVZERNFPZLCHE-UHFFFAOYSA-N
XLogP3.26
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(3-fluorophenyl)-2-methylsulfanyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 14579981
4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
CID 1133443
2-Amino-4-phenyl-6-thioxo-1,6-dihydro-pyrimidine-5-carbonitrile
CID 13090226
6-Methyl-2-(3-methylphenyl)-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 936179
6-Methyl-2-(4-methylphenyl)-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 936568
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
AC1Nta8W
CID 5376550
2-(5-cyano-4-methylsulfanyl-2-phenyl-1H-pyrimidin-6-ylidene)propanedinitrile
CID 2801168
4-(Methylsulfanyl)-2-phenyl-6-sulfanylidene-1,6-dihydropyrimidine-5-carbonitrile
CID 13747041
2,6-Diphenyl-4-sulfanylidene-1,4-dihydropyrimidine-5-carbonitrile
CID 12782479
2-methyl-6-phenyl-1H-1,3,5-triazine-4-thione
CID 53946923
6-Methyl-2-phenyl-4,4-bis(trifluoromethyl)-1,4-dihydropyrimidine-5-carbonitrile
CID 16762697

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143172192) is 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(-c2c(F)cccc2F)nc(=S)c1C#N.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is ROVZERNFPZLCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3S/c1-6-7(5-15)12(18)17-11(16-6)10-8(13)3-2-4-9(10)14/h2-4H,1H3,(H,16,17,18).
What are the key properties of 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 263.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143172192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).