1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide

C20H19FN4OS2 — CID 15980155

IUPAC1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H19FN4OS2/c1-23-17(22)16-19(28-3)24-18(12-4-10-15(27-2)11-5-12)25(20(16)26)14-8-6-13(21)7-9-14/h4-11H,1-3H3,(H2,22,23)
InChIKeyNVGWOTGIQDVGNO-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.82
Rot. Bonds5

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

1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide (PubChem CID 15980155) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
PubChem CID15980155
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H19FN4OS2/c1-23-17(22)16-19(28-3)24-18(12-4-10-15(27-2)11-5-12)25(20(16)26)14-8-6-13(21)7-9-14/h4-11H,1-3H3,(H2,22,23)
InChIKeyNVGWOTGIQDVGNO-UHFFFAOYSA-N
XLogP3.82
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.82
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-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
The IUPAC name of 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide (CID 15980155) is 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
The canonical SMILES for 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide is C/N=C(\N)c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
The InChIKey is NVGWOTGIQDVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c1-23-17(22)16-19(28-3)24-18(12-4-10-15(27-2)11-5-12)25(20(16)26)14-8-6-13(21)7-9-14/h4-11H,1-3H3,(H2,22,23).
What are the key properties of 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide?
1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide has a molecular weight of 414.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide is sourced from PubChem (CID 15980155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).