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

C8H13N3OS — CID 106393332

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine
SMILESc1nc(CNC2CCSCC2)no1
InChIInChI=1S/C8H13N3OS/c1-3-13-4-2-7(1)9-5-8-10-6-12-11-8/h6-7,9H,1-5H2
InChIKeyOJSQIQWBGJLWAZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.05
Rot. Bonds3

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

N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine (PubChem CID 106393332) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine
PubChem CID106393332
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine
SMILESc1nc(CNC2CCSCC2)no1
InChIInChI=1S/C8H13N3OS/c1-3-13-4-2-7(1)9-5-8-10-6-12-11-8/h6-7,9H,1-5H2
InChIKeyOJSQIQWBGJLWAZ-UHFFFAOYSA-N
XLogP1.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.05
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)thian-4-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine (CID 106393332) is N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine is c1nc(CNC2CCSCC2)no1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine?
The InChIKey is OJSQIQWBGJLWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-13-4-2-7(1)9-5-8-10-6-12-11-8/h6-7,9H,1-5H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)thian-4-amine has a molecular weight of 199.28 g/mol, XLogP of 1.05, 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)thian-4-amine is sourced from PubChem (CID 106393332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).