N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine

C13H15N3O2S — CID 133365786

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1nnc(NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H15N3O2S/c1-8(2)12-15-16-13(19-12)14-6-9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyAOELAARJMAIIBS-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.00
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 133365786) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID133365786
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1nnc(NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H15N3O2S/c1-8(2)12-15-16-13(19-12)14-6-9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyAOELAARJMAIIBS-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647555
N-[5-(1,3-benzodioxol-5-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 509772
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352016
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-methylpropanamide
CID 113041820
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43202763
N-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 115361583
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 133365786) is N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine is CC(C)c1nnc(NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is AOELAARJMAIIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(2)12-15-16-13(19-12)14-6-9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-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-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133365786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).