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

C21H19N3OS2 — CID 59700904

IUPAC3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(CC)cc2)c1=O
InChIInChI=1S/C21H19N3OS2/c1-5-14-6-10-16(11-7-14)24-19(15-8-12-17(26-3)13-9-15)23-20(27-4)18(22-2)21(24)25/h6-13H,5H2,1,3-4H3
InChIKeyPZUCSALONUDYHP-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.46
Rot. Bonds5

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

3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one (PubChem CID 59700904) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
PubChem CID59700904
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(CC)cc2)c1=O
InChIInChI=1S/C21H19N3OS2/c1-5-14-6-10-16(11-7-14)24-19(15-8-12-17(26-3)13-9-15)23-20(27-4)18(22-2)21(24)25/h6-13H,5H2,1,3-4H3
InChIKeyPZUCSALONUDYHP-UHFFFAOYSA-N
XLogP5.46
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.46
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one (CID 59700904) is 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one is [C-]#[N+]c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(CC)cc2)c1=O.
What is the InChIKey of 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
The InChIKey is PZUCSALONUDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-5-14-6-10-16(11-7-14)24-19(15-8-12-17(26-3)13-9-15)23-20(27-4)18(22-2)21(24)25/h6-13H,5H2,1,3-4H3.
What are the key properties of 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one is sourced from PubChem (CID 59700904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).