2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H9N3S — CID 5376550

IUPAC2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(=S)c(C#N)c(-c2ccccc2)[nH]1
InChIInChI=1S/C12H9N3S/c1-8-14-11(9-5-3-2-4-6-9)10(7-13)12(16)15-8/h2-6H,1H3,(H,14,15,16)
InChIKeyXZABCLSHFJAYMO-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.99
Rot. Bonds1

About 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 5376550) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID5376550
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(=S)c(C#N)c(-c2ccccc2)[nH]1
InChIInChI=1S/C12H9N3S/c1-8-14-11(9-5-3-2-4-6-9)10(7-13)12(16)15-8/h2-6H,1H3,(H,14,15,16)
InChIKeyXZABCLSHFJAYMO-UHFFFAOYSA-N
XLogP2.99
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.99
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
Pyrimidine-5-carbonitrile, 4-amino-2-mercapto-6-p-tolyl-
CID 6425727
3-Cyano-4-methyl-6-phenyl-2-pyridinethiol
CID 10944149
2-Amino-4-phenyl-6-thioxo-1,6-dihydro-pyrimidine-5-carbonitrile
CID 13090226
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
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
2,6-Diphenylpyrimidine-4(1H)-thione
CID 13948843
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-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 5376550) is 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1nc(=S)c(C#N)c(-c2ccccc2)[nH]1.
What is the InChIKey of 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is XZABCLSHFJAYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-8-14-11(9-5-3-2-4-6-9)10(7-13)12(16)15-8/h2-6H,1H3,(H,14,15,16).
What are the key properties of 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 227.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 5376550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).