N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C13H21N3OS2 — CID 83201081

IUPACN-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H21N3OS2/c1-2-14-10-8-18-7-9(10)13-15-12(16-17-13)11-5-3-4-6-19-11/h9-11,14H,2-8H2,1H3
InChIKeyKPLWUAMNECYCAR-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.84
Rot. Bonds4

About N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83201081) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83201081
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC NameN-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H21N3OS2/c1-2-14-10-8-18-7-9(10)13-15-12(16-17-13)11-5-3-4-6-19-11/h9-11,14H,2-8H2,1H3
InChIKeyKPLWUAMNECYCAR-UHFFFAOYSA-N
XLogP2.84
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83201081) is N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is CCNC1CSCC1c1nc(C2CCCCS2)no1.
What is the InChIKey of N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is KPLWUAMNECYCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-2-14-10-8-18-7-9(10)13-15-12(16-17-13)11-5-3-4-6-19-11/h9-11,14H,2-8H2,1H3.
What are the key properties of N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 299.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83201081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).