1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C11H19N3OS — CID 83137324

IUPAC1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(CC2CCSCC2)n1
InChIInChI=1S/C11H19N3OS/c1-2-9(12)11-13-10(15-14-11)7-8-3-5-16-6-4-8/h8-9H,2-7,12H2,1H3
InChIKeyARBRPLAWSJHDES-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.17
Rot. Bonds4

About 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 83137324) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID83137324
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(CC2CCSCC2)n1
InChIInChI=1S/C11H19N3OS/c1-2-9(12)11-13-10(15-14-11)7-8-3-5-16-6-4-8/h8-9H,2-7,12H2,1H3
InChIKeyARBRPLAWSJHDES-UHFFFAOYSA-N
XLogP2.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 83137324) is 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCC(N)c1noc(CC2CCSCC2)n1.
What is the InChIKey of 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is ARBRPLAWSJHDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-9(12)11-13-10(15-14-11)7-8-3-5-16-6-4-8/h8-9H,2-7,12H2,1H3.
What are the key properties of 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 83137324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).