3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C13H8Cl2FN3O2S — CID 20519662

IUPAC3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C13H8Cl2FN3O2S/c1-8-4-2-3-5-10(8)18-7-9(6-17)11(20)19(12(18)21)22-13(14,15)16/h2-5,7H,1H3
InChIKeyPHQOQDIMDIROJJ-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.73
Rot. Bonds3

About 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 20519662) has the molecular formula C13H8Cl2FN3O2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID20519662
Molecular FormulaC13H8Cl2FN3O2S
Molecular Weight360.20 g/mol
Exact Mass358.97
IUPAC Name3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C13H8Cl2FN3O2S/c1-8-4-2-3-5-10(8)18-7-9(6-17)11(20)19(12(18)21)22-13(14,15)16/h2-5,7H,1H3
InChIKeyPHQOQDIMDIROJJ-UHFFFAOYSA-N
XLogP2.73
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 20519662) is 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is Cc1ccccc1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O.
What is the InChIKey of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is PHQOQDIMDIROJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3O2S/c1-8-4-2-3-5-10(8)18-7-9(6-17)11(20)19(12(18)21)22-13(14,15)16/h2-5,7H,1H3.
What are the key properties of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 360.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 20519662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).