1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one

C10H11N5OS2 — CID 139230766

IUPAC1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cnc(C)nc2N)s1
InChIInChI=1S/C10H11N5OS2/c1-5(16)4-17-10-15-14-9(18-10)7-3-12-6(2)13-8(7)11/h3H,4H2,1-2H3,(H2,11,12,13)
InChIKeyKNMDAKGVKRORAE-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.57
Rot. Bonds4

About 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one

1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 139230766) has the molecular formula C10H11N5OS2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID139230766
Molecular FormulaC10H11N5OS2
Molecular Weight281.37 g/mol
Exact Mass281.04
IUPAC Name1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2cnc(C)nc2N)s1
InChIInChI=1S/C10H11N5OS2/c1-5(16)4-17-10-15-14-9(18-10)7-3-12-6(2)13-8(7)11/h3H,4H2,1-2H3,(H2,11,12,13)
InChIKeyKNMDAKGVKRORAE-UHFFFAOYSA-N
XLogP1.57
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one (CID 139230766) is 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2cnc(C)nc2N)s1.
What is the InChIKey of 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is KNMDAKGVKRORAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS2/c1-5(16)4-17-10-15-14-9(18-10)7-3-12-6(2)13-8(7)11/h3H,4H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 281.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 139230766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).