1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide

C22H24N4OS2 — CID 15979906

IUPAC1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C22H24N4OS2/c1-13-6-9-16(12-14(13)2)26-20(15-7-10-17(28-4)11-8-15)25-21(29-5)18(22(26)27)19(23)24-3/h6-12H,1-5H3,(H2,23,24)
InChIKeySSBSSILIIUKWBM-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.30
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide

1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide (PubChem CID 15979906) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
PubChem CID15979906
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C22H24N4OS2/c1-13-6-9-16(12-14(13)2)26-20(15-7-10-17(28-4)11-8-15)25-21(29-5)18(22(26)27)19(23)24-3/h6-12H,1-5H3,(H2,23,24)
InChIKeySSBSSILIIUKWBM-UHFFFAOYSA-N
XLogP4.30
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide (CID 15979906) is 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide is C/N=C(\N)c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
The InChIKey is SSBSSILIIUKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-13-6-9-16(12-14(13)2)26-20(15-7-10-17(28-4)11-8-15)25-21(29-5)18(22(26)27)19(23)24-3/h6-12H,1-5H3,(H2,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide has a molecular weight of 424.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide is sourced from PubChem (CID 15979906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).