N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine

C8H13N3O2S — CID 106392896

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine
SMILESO=S1CCC(NCc2ncon2)CC1
InChIInChI=1S/C8H13N3O2S/c12-14-3-1-7(2-4-14)9-5-8-10-6-13-11-8/h6-7,9H,1-5H2
InChIKeyBLOAEBHEQTYLER-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.07
Rot. Bonds3

About N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine

N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine (PubChem CID 106392896) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine
PubChem CID106392896
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine
SMILESO=S1CCC(NCc2ncon2)CC1
InChIInChI=1S/C8H13N3O2S/c12-14-3-1-7(2-4-14)9-5-8-10-6-13-11-8/h6-7,9H,1-5H2
InChIKeyBLOAEBHEQTYLER-UHFFFAOYSA-N
XLogP0.07
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine (CID 106392896) is N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine is O=S1CCC(NCc2ncon2)CC1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine?
The InChIKey is BLOAEBHEQTYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c12-14-3-1-7(2-4-14)9-5-8-10-6-13-11-8/h6-7,9H,1-5H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine has a molecular weight of 215.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-1-oxothian-4-amine is sourced from PubChem (CID 106392896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).