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

C13H15N3OS — CID 858319

IUPAC1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C13H15N3OS/c1-8-4-9(2)6-11(5-8)14-13-15-12(16-18-13)7-10(3)17/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyHMCHKWIRUXWZBR-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.03
Rot. Bonds4

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

1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 858319) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID858319
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C13H15N3OS/c1-8-4-9(2)6-11(5-8)14-13-15-12(16-18-13)7-10(3)17/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyHMCHKWIRUXWZBR-UHFFFAOYSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 858319) is 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(Nc2cc(C)cc(C)c2)n1.
What is the InChIKey of 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is HMCHKWIRUXWZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-4-9(2)6-11(5-8)14-13-15-12(16-18-13)7-10(3)17/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 261.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 858319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).