5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one

C20H17N3OS2 — CID 59700899

IUPAC5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(C)cc2)n(-c2ccc(SC)cc2)c1=O
InChIInChI=1S/C20H17N3OS2/c1-13-5-7-14(8-6-13)18-22-19(26-4)17(21-2)20(24)23(18)15-9-11-16(25-3)12-10-15/h5-12H,1,3-4H3
InChIKeyCWOLEZIZWKIMTD-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.20
Rot. Bonds4

About 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one

5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one (PubChem CID 59700899) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
PubChem CID59700899
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(C)cc2)n(-c2ccc(SC)cc2)c1=O
InChIInChI=1S/C20H17N3OS2/c1-13-5-7-14(8-6-13)18-22-19(26-4)17(21-2)20(24)23(18)15-9-11-16(25-3)12-10-15/h5-12H,1,3-4H3
InChIKeyCWOLEZIZWKIMTD-UHFFFAOYSA-N
XLogP5.20
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride
CID 59700947
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892
5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
CID 11568195
1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid
CID 69220565
1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 89279204
6-(4-methylphenyl)-1-(4-methylsulfanylphenyl)pyrimidine-2,4-dione
CID 10193344
1-methyl-4-[4-(4-methylsulfanylphenyl)phenyl]benzene
CID 130214671
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24827369
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 11807823
1-(5-methylsulfanyl-2,3-diphenylimidazol-4-yl)ethanone
CID 13162435

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
The IUPAC name of 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one (CID 59700899) is 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one.
What is the SMILES notation for 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
The canonical SMILES for 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one is [C-]#[N+]c1c(SC)nc(-c2ccc(C)cc2)n(-c2ccc(SC)cc2)c1=O.
What is the InChIKey of 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
The InChIKey is CWOLEZIZWKIMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-13-5-7-14(8-6-13)18-22-19(26-4)17(21-2)20(24)23(18)15-9-11-16(25-3)12-10-15/h5-12H,1,3-4H3.
What are the key properties of 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one is sourced from PubChem (CID 59700899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).