1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

C12H13N3OS — CID 4051152

IUPAC1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2cccc(C)c2)n1
InChIInChI=1S/C12H13N3OS/c1-8-4-3-5-10(6-8)13-12-14-11(15-17-12)7-9(2)16/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyYLFVOBCWPLEZDX-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.72
Rot. Bonds4

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

1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 4051152) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID4051152
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2cccc(C)c2)n1
InChIInChI=1S/C12H13N3OS/c1-8-4-3-5-10(6-8)13-12-14-11(15-17-12)7-9(2)16/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyYLFVOBCWPLEZDX-UHFFFAOYSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 4051152) is 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(Nc2cccc(C)c2)n1.
What is the InChIKey of 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is YLFVOBCWPLEZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-4-3-5-10(6-8)13-12-14-11(15-17-12)7-9(2)16/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 247.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 4051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).