2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

C12H12F3N5OS2 — CID 2990483

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(C)nc(SC(C)C(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C12H12F3N5OS2/c1-5-4-6(2)17-10(16-5)22-7(3)8(21)18-11-20-19-9(23-11)12(13,14)15/h4,7H,1-3H3,(H,18,20,21)
InChIKeyFPCJBHAGFVHFIO-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.08
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 2990483) has the molecular formula C12H12F3N5OS2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID2990483
Molecular FormulaC12H12F3N5OS2
Molecular Weight363.39 g/mol
Exact Mass363.04
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(C)nc(SC(C)C(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C12H12F3N5OS2/c1-5-4-6(2)17-10(16-5)22-7(3)8(21)18-11-20-19-9(23-11)12(13,14)15/h4,7H,1-3H3,(H,18,20,21)
InChIKeyFPCJBHAGFVHFIO-UHFFFAOYSA-N
XLogP3.08
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 24792315
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648912
5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 2952996
N-(5-methyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 2976289
2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3146090
2-[(5-{[(4,6-Dimethylpyrimidin-2-YL)sulfanyl]methyl}-1,3,4-oxadiazol-2-YL)sulfanyl]acetamide
CID 3167546
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2059454
Ethyl [5-({2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]butanoyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 5134529
2-(4,6-dimethylpyrimidin-2-yl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 53324607
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8002410
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587139
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 655081

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 2990483) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1cc(C)nc(SC(C)C(=O)Nc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FPCJBHAGFVHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS2/c1-5-4-6(2)17-10(16-5)22-7(3)8(21)18-11-20-19-9(23-11)12(13,14)15/h4,7H,1-3H3,(H,18,20,21).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 363.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 2990483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).