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

C13H15N3O2S — CID 133369931

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC(C)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H15N3O2S/c1-3-12-15-13(19-16-12)14-8(2)9-4-5-10-11(6-9)18-7-17-10/h4-6,8H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyKNRWOYSASICESG-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.00
Rot. Bonds4

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 133369931) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID133369931
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC(C)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H15N3O2S/c1-3-12-15-13(19-16-12)14-8(2)9-4-5-10-11(6-9)18-7-17-10/h4-6,8H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyKNRWOYSASICESG-UHFFFAOYSA-N
XLogP3.00
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648902
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
1-(1,3-benzodioxol-5-yl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82833988
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
1-(1,3-benzodioxol-5-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777111
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine (CID 133369931) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(NC(C)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is KNRWOYSASICESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-12-15-13(19-16-12)14-8(2)9-4-5-10-11(6-9)18-7-17-10/h4-6,8H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 277.35 g/mol, XLogP of 3.00, 4 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]-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133369931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).