5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine

C12H15N3O2S2 — CID 742485

IUPAC5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1C
InChIInChI=1S/C12H15N3O2S2/c1-8-3-4-10(7-9(8)2)19(16,17)6-5-11-14-15-12(13)18-11/h3-4,7H,5-6H2,1-2H3,(H2,13,15)
InChIKeyUILQYLKTHACJOO-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.75
Rot. Bonds4

About 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine

5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 742485) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine
PubChem CID742485
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1C
InChIInChI=1S/C12H15N3O2S2/c1-8-3-4-10(7-9(8)2)19(16,17)6-5-11-14-15-12(13)18-11/h3-4,7H,5-6H2,1-2H3,(H2,13,15)
InChIKeyUILQYLKTHACJOO-UHFFFAOYSA-N
XLogP1.75
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine (CID 742485) is 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1C.
What is the InChIKey of 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UILQYLKTHACJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-8-3-4-10(7-9(8)2)19(16,17)6-5-11-14-15-12(13)18-11/h3-4,7H,5-6H2,1-2H3,(H2,13,15).
What are the key properties of 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine?
5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 297.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 742485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).