1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea

C16H16N6O3S3 — CID 139216279

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea
SMILESCSc1nnc(-c2ccccc2S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)s1
InChIInChI=1S/C16H16N6O3S3/c1-9-8-10(2)18-14(17-9)19-15(23)22-28(24,25)12-7-5-4-6-11(12)13-20-21-16(26-3)27-13/h4-8H,1-3H3,(H2,17,18,19,22,23)
InChIKeyJQGAIJJNJIYLEU-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.84
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea

1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea (PubChem CID 139216279) has the molecular formula C16H16N6O3S3 and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea
PubChem CID139216279
Molecular FormulaC16H16N6O3S3
Molecular Weight436.54 g/mol
Exact Mass436.04
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea
SMILESCSc1nnc(-c2ccccc2S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)s1
InChIInChI=1S/C16H16N6O3S3/c1-9-8-10(2)18-14(17-9)19-15(23)22-28(24,25)12-7-5-4-6-11(12)13-20-21-16(26-3)27-13/h4-8H,1-3H3,(H2,17,18,19,22,23)
InChIKeyJQGAIJJNJIYLEU-UHFFFAOYSA-N
XLogP2.84
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea with MolForge

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
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CID 15589809
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenyl]sulfonylurea
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1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
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1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
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1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
CID 70456862
1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea (CID 139216279) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea is CSc1nnc(-c2ccccc2S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)s1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea?
The InChIKey is JQGAIJJNJIYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S3/c1-9-8-10(2)18-14(17-9)19-15(23)22-28(24,25)12-7-5-4-6-11(12)13-20-21-16(26-3)27-13/h4-8H,1-3H3,(H2,17,18,19,22,23).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea has a molecular weight of 436.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 139216279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).