3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C14H10Cl2FN3O2S — CID 13093905

IUPAC3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1cccc(C)c1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C14H10Cl2FN3O2S/c1-8-4-3-5-9(2)11(8)19-7-10(6-18)12(21)20(13(19)22)23-14(15,16)17/h3-5,7H,1-2H3
InChIKeyQGACULLGDHFDDM-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.04
Rot. Bonds3

About 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 13093905) has the molecular formula C14H10Cl2FN3O2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID13093905
Molecular FormulaC14H10Cl2FN3O2S
Molecular Weight374.22 g/mol
Exact Mass372.99
IUPAC Name3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1cccc(C)c1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C14H10Cl2FN3O2S/c1-8-4-3-5-9(2)11(8)19-7-10(6-18)12(21)20(13(19)22)23-14(15,16)17/h3-5,7H,1-2H3
InChIKeyQGACULLGDHFDDM-UHFFFAOYSA-N
XLogP3.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.04
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-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 13093905) is 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is Cc1cccc(C)c1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O.
What is the InChIKey of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is QGACULLGDHFDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3O2S/c1-8-4-3-5-9(2)11(8)19-7-10(6-18)12(21)20(13(19)22)23-14(15,16)17/h3-5,7H,1-2H3.
What are the key properties of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 374.22 g/mol, XLogP of 3.04, 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-(2,6-dimethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 13093905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).