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

C18H13N3S — CID 143172163

IUPAC6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(-c3ccccc3)cc2)nc(=S)c1C#N
InChIInChI=1S/C18H13N3S/c1-12-16(11-19)18(22)21-17(20-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)
InChIKeyMHQYJDVOCXZBHV-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.65
Rot. Bonds2

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

6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 143172163) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID143172163
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Name6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccc(-c3ccccc3)cc2)nc(=S)c1C#N
InChIInChI=1S/C18H13N3S/c1-12-16(11-19)18(22)21-17(20-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)
InChIKeyMHQYJDVOCXZBHV-UHFFFAOYSA-N
XLogP4.65
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.65
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

2-(4-cyanophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172162
2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295028
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
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
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-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile
CID 131846030
2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propanenitrile
CID 57149183
5-methyl-2-(4-methylphenyl)-1H-imidazole-4-carbonitrile
CID 82373758
5,6-dimethyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106476691
2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 143172163) is 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(-c2ccc(-c3ccccc3)cc2)nc(=S)c1C#N.
What is the InChIKey of 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is MHQYJDVOCXZBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c1-12-16(11-19)18(22)21-17(20-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22).
What are the key properties of 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 143172163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).