1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide

C13H13IN4OS — CID 44660138

IUPAC1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide
SMILESCc1ccc2c(C(=O)CNc3nncs3)c[nH]c2c1.I
InChIInChI=1S/C13H12N4OS.HI/c1-8-2-3-9-10(5-14-11(9)4-8)12(18)6-15-13-17-16-7-19-13;/h2-5,7,14H,6H2,1H3,(H,15,17);1H
InChIKeyAQBUDGGTDJYEAA-UHFFFAOYSA-N
MW400.25 g/mol
LogP3.24
Rot. Bonds4

About 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide

1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide (PubChem CID 44660138) has the molecular formula C13H13IN4OS and a molecular weight of 400.25 g/mol. Its IUPAC name is 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide.

Molecular Properties

Compound Name1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide
PubChem CID44660138
Molecular FormulaC13H13IN4OS
Molecular Weight400.25 g/mol
Exact Mass399.99
IUPAC Name1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide
SMILESCc1ccc2c(C(=O)CNc3nncs3)c[nH]c2c1.I
InChIInChI=1S/C13H12N4OS.HI/c1-8-2-3-9-10(5-14-11(9)4-8)12(18)6-15-13-17-16-7-19-13;/h2-5,7,14H,6H2,1H3,(H,15,17);1H
InChIKeyAQBUDGGTDJYEAA-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide?
The IUPAC name of 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide (CID 44660138) is 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide.
What is the SMILES notation for 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide?
The canonical SMILES for 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide is Cc1ccc2c(C(=O)CNc3nncs3)c[nH]c2c1.I.
What is the InChIKey of 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide?
The InChIKey is AQBUDGGTDJYEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS.HI/c1-8-2-3-9-10(5-14-11(9)4-8)12(18)6-15-13-17-16-7-19-13;/h2-5,7,14H,6H2,1H3,(H,15,17);1H.
What are the key properties of 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide?
1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide has a molecular weight of 400.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1H-indol-3-yl)-2-(1,3,4-thiadiazol-2-ylamino)ethanone;hydroiodide is sourced from PubChem (CID 44660138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).