2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline

C12H15N3O2S2 — CID 83008111

IUPAC2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline
SMILESCCc1nsc(Sc2cc(OC)c(OC)cc2N)n1
InChIInChI=1S/C12H15N3O2S2/c1-4-11-14-12(19-15-11)18-10-6-9(17-3)8(16-2)5-7(10)13/h5-6H,4,13H2,1-3H3
InChIKeyURAUJHZGCSECHB-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.85
Rot. Bonds5

About 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline

2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline (PubChem CID 83008111) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline
PubChem CID83008111
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline
SMILESCCc1nsc(Sc2cc(OC)c(OC)cc2N)n1
InChIInChI=1S/C12H15N3O2S2/c1-4-11-14-12(19-15-11)18-10-6-9(17-3)8(16-2)5-7(10)13/h5-6H,4,13H2,1-3H3
InChIKeyURAUJHZGCSECHB-UHFFFAOYSA-N
XLogP2.85
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline?
The IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline (CID 83008111) is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline?
The canonical SMILES for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline is CCc1nsc(Sc2cc(OC)c(OC)cc2N)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline?
The InChIKey is URAUJHZGCSECHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-4-11-14-12(19-15-11)18-10-6-9(17-3)8(16-2)5-7(10)13/h5-6H,4,13H2,1-3H3.
What are the key properties of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline?
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline has a molecular weight of 297.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline is sourced from PubChem (CID 83008111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).