1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine

C11H11N3O2S2 — CID 64649975

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
SMILESNC(CSc1nncs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O2S2/c12-8(4-17-11-14-13-5-18-11)7-1-2-9-10(3-7)16-6-15-9/h1-3,5,8H,4,6,12H2
InChIKeyHWRJHJFQVNQALF-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.06
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine

1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine (PubChem CID 64649975) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
PubChem CID64649975
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
SMILESNC(CSc1nncs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O2S2/c12-8(4-17-11-14-13-5-18-11)7-1-2-9-10(3-7)16-6-15-9/h1-3,5,8H,4,6,12H2
InChIKeyHWRJHJFQVNQALF-UHFFFAOYSA-N
XLogP2.06
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine (CID 64649975) is 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine is NC(CSc1nncs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The InChIKey is HWRJHJFQVNQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c12-8(4-17-11-14-13-5-18-11)7-1-2-9-10(3-7)16-6-15-9/h1-3,5,8H,4,6,12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine has a molecular weight of 281.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 64649975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).