1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile

C14H8Cl4FN3O2S — CID 20519681

IUPAC1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(F)(Cl)Cl)c1=O
InChIInChI=1S/C14H8Cl4FN3O2S/c1-8-4-2-3-5-10(8)21-7-9(6-20)11(23)22(12(21)24)25-14(17,18)13(15,16)19/h2-5,7H,1H3
InChIKeyLSCRBHKCHIMWKR-UHFFFAOYSA-N
MW443.11 g/mol
LogP3.91
Rot. Bonds4

About 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile

1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile (PubChem CID 20519681) has the molecular formula C14H8Cl4FN3O2S and a molecular weight of 443.11 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile
PubChem CID20519681
Molecular FormulaC14H8Cl4FN3O2S
Molecular Weight443.11 g/mol
Exact Mass440.91
IUPAC Name1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(F)(Cl)Cl)c1=O
InChIInChI=1S/C14H8Cl4FN3O2S/c1-8-4-2-3-5-10(8)21-7-9(6-20)11(23)22(12(21)24)25-14(17,18)13(15,16)19/h2-5,7H,1H3
InChIKeyLSCRBHKCHIMWKR-UHFFFAOYSA-N
XLogP3.91
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.11
LogP ≤ 53.91
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 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile (CID 20519681) is 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile is Cc1ccccc1-n1cc(C#N)c(=O)n(SC(Cl)(Cl)C(F)(Cl)Cl)c1=O.
What is the InChIKey of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
The InChIKey is LSCRBHKCHIMWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4FN3O2S/c1-8-4-2-3-5-10(8)21-7-9(6-20)11(23)22(12(21)24)25-14(17,18)13(15,16)19/h2-5,7H,1H3.
What are the key properties of 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile?
1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile has a molecular weight of 443.11 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2,4-dioxo-3-(1,1,2,2-tetrachloro-2-fluoroethyl)sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20519681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).