N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine

C11H11N3O2S — CID 107648902

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nncs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O2S/c1-7(13-11-14-12-5-17-11)8-2-3-9-10(4-8)16-6-15-9/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyPYAISPSYAQEPDS-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.44
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107648902) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID107648902
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nncs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O2S/c1-7(13-11-14-12-5-17-11)8-2-3-9-10(4-8)16-6-15-9/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyPYAISPSYAQEPDS-UHFFFAOYSA-N
XLogP2.44
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648489
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133369931
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
CID 42934023

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 107648902) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine is CC(Nc1nncs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PYAISPSYAQEPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7(13-11-14-12-5-17-11)8-2-3-9-10(4-8)16-6-15-9/h2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 249.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).