1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

C14H17N3OS2 — CID 79972377

IUPAC1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc(C2CSCCS2)no1
InChIInChI=1S/C14H17N3OS2/c1-14(15,10-5-3-2-4-6-10)13-16-12(17-18-13)11-9-19-7-8-20-11/h2-6,11H,7-9,15H2,1H3
InChIKeyDXDPPXXHRNFENA-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.81
Rot. Bonds3

About 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (PubChem CID 79972377) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
PubChem CID79972377
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc(C2CSCCS2)no1
InChIInChI=1S/C14H17N3OS2/c1-14(15,10-5-3-2-4-6-10)13-16-12(17-18-13)11-9-19-7-8-20-11/h2-6,11H,7-9,15H2,1H3
InChIKeyDXDPPXXHRNFENA-UHFFFAOYSA-N
XLogP2.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (CID 79972377) is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.
What is the SMILES notation for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The canonical SMILES for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is CC(N)(c1ccccc1)c1nc(C2CSCCS2)no1.
What is the InChIKey of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The InChIKey is DXDPPXXHRNFENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-14(15,10-5-3-2-4-6-10)13-16-12(17-18-13)11-9-19-7-8-20-11/h2-6,11H,7-9,15H2,1H3.
What are the key properties of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine has a molecular weight of 307.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is sourced from PubChem (CID 79972377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).