4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride

C20H16ClN3O3S2 — CID 59700947

IUPAC4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(S(=O)(=O)Cl)cc2)n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C20H16ClN3O3S2/c1-12-5-8-15(11-13(12)2)24-18(23-19(28-4)17(22-3)20(24)25)14-6-9-16(10-7-14)29(21,26)27/h5-11H,1-2,4H3
InChIKeyAXNXLYUJQYSFNH-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.72
Rot. Bonds4

About 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride

4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride (PubChem CID 59700947) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride
PubChem CID59700947
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(S(=O)(=O)Cl)cc2)n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C20H16ClN3O3S2/c1-12-5-8-15(11-13(12)2)24-18(23-19(28-4)17(22-3)20(24)25)14-6-9-16(10-7-14)29(21,26)27/h5-11H,1-2,4H3
InChIKeyAXNXLYUJQYSFNH-UHFFFAOYSA-N
XLogP4.72
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide
CID 87738168
6-(4-Methylphenyl)sulfonyl-2,3-diphenylpyrimidin-4-one
CID 13598375
1-(4-Methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10173140
4-[5-Cyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
CID 10237872
1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
CID 15979906
N'-methyl-4-methylsulfanyl-6-oxo-1-phenyl-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
CID 15980272
N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
CID 15980273
N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 16660076
5-Isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfonylphenyl)pyrimidin-4-one
CID 59120425
5-Isocyano-3-(4-methylphenyl)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59120439
3-(4-Ethylphenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59700904
4-[5-Isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
CID 59700915

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride (CID 59700947) is 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride is [C-]#[N+]c1c(SC)nc(-c2ccc(S(=O)(=O)Cl)cc2)n(-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride?
The InChIKey is AXNXLYUJQYSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-12-5-8-15(11-13(12)2)24-18(23-19(28-4)17(22-3)20(24)25)14-6-9-16(10-7-14)29(21,26)27/h5-11H,1-2,4H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride?
4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride has a molecular weight of 445.95 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride is sourced from PubChem (CID 59700947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).