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

C13H8N4S — CID 143172162

IUPAC2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(C#N)cc2)nc(=S)c1C#N
InChIInChI=1S/C13H8N4S/c1-8-11(7-15)13(18)17-12(16-8)10-4-2-9(6-14)3-5-10/h2-5H,1H3,(H,16,17,18)
InChIKeyFTYRJHFPBHTFMI-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.86
Rot. Bonds1

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

2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143172162) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143172162
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(C#N)cc2)nc(=S)c1C#N
InChIInChI=1S/C13H8N4S/c1-8-11(7-15)13(18)17-12(16-8)10-4-2-9(6-14)3-5-10/h2-5H,1H3,(H,16,17,18)
InChIKeyFTYRJHFPBHTFMI-UHFFFAOYSA-N
XLogP2.86
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295028
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
2-(4-bromophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295060
6-methyl-2-quinolin-6-yl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172186
2-(furan-2-yl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134693303
2-[3-[(5-cyano-2-methyl-4-sulfanylidene-1H-pyrimidin-6-yl)methyl]-4-propylphenyl]-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295069
5-methyl-2-(4-methylphenyl)-1H-imidazole-4-carbonitrile
CID 82373758
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
2,6-bis(4-methylphenyl)-1H-1,3,5-triazine-4-thione
CID 3032885
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 62069305

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143172162) is 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(-c2ccc(C#N)cc2)nc(=S)c1C#N.
What is the InChIKey of 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is FTYRJHFPBHTFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S/c1-8-11(7-15)13(18)17-12(16-8)10-4-2-9(6-14)3-5-10/h2-5H,1H3,(H,16,17,18).
What are the key properties of 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 252.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143172162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).