3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C14H17N3OS2 — CID 106602114

IUPAC3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(C2CSc3ccccc3O2)ns1
InChIInChI=1S/C14H17N3OS2/c1-9(2)7-15-14-16-13(17-20-14)11-8-19-12-6-4-3-5-10(12)18-11/h3-6,9,11H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyCCZJJCQDPRYNLE-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.83
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106602114) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID106602114
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(C2CSc3ccccc3O2)ns1
InChIInChI=1S/C14H17N3OS2/c1-9(2)7-15-14-16-13(17-20-14)11-8-19-12-6-4-3-5-10(12)18-11/h3-6,9,11H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyCCZJJCQDPRYNLE-UHFFFAOYSA-N
XLogP3.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
CID 106602002
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 106602074
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole
CID 106602125
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106602360
N-(2-methylpropyl)-3-(oxolan-3-yl)-1,2,4-thiadiazol-5-amine
CID 65329186
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
CID 106601967
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
CID 106602007

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 106602114) is 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(C2CSc3ccccc3O2)ns1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CCZJJCQDPRYNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-9(2)7-15-14-16-13(17-20-14)11-8-19-12-6-4-3-5-10(12)18-11/h3-6,9,11H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 307.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106602114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).