3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide

C13H14F2N4OS2 — CID 9138744

IUPAC3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)Nc1nccs1
InChIInChI=1S/C13H14F2N4OS2/c1-7-9(8(2)18-13(17-7)22-11(14)15)3-4-10(20)19-12-16-5-6-21-12/h5-6,11H,3-4H2,1-2H3,(H,16,19,20)
InChIKeyVRDZLFKDLXJQIH-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.44
Rot. Bonds6

About 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 9138744) has the molecular formula C13H14F2N4OS2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID9138744
Molecular FormulaC13H14F2N4OS2
Molecular Weight344.41 g/mol
Exact Mass344.06
IUPAC Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)Nc1nccs1
InChIInChI=1S/C13H14F2N4OS2/c1-7-9(8(2)18-13(17-7)22-11(14)15)3-4-10(20)19-12-16-5-6-21-12/h5-6,11H,3-4H2,1-2H3,(H,16,19,20)
InChIKeyVRDZLFKDLXJQIH-UHFFFAOYSA-N
XLogP3.44
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 9138744) is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide is Cc1nc(SC(F)F)nc(C)c1CCC(=O)Nc1nccs1.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is VRDZLFKDLXJQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS2/c1-7-9(8(2)18-13(17-7)22-11(14)15)3-4-10(20)19-12-16-5-6-21-12/h5-6,11H,3-4H2,1-2H3,(H,16,19,20).
What are the key properties of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 344.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 9138744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).