N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine

C10H19N3OS — CID 65133653

IUPACN-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)SCc1noc(NC(C)(C)C)n1
InChIInChI=1S/C10H19N3OS/c1-7(2)15-6-8-11-9(14-13-8)12-10(3,4)5/h7H,6H2,1-5H3,(H,11,12,13)
InChIKeyKZWGSOFZVBTXOU-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.92
Rot. Bonds4

About N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine

N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 65133653) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
PubChem CID65133653
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC NameN-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)SCc1noc(NC(C)(C)C)n1
InChIInChI=1S/C10H19N3OS/c1-7(2)15-6-8-11-9(14-13-8)12-10(3,4)5/h7H,6H2,1-5H3,(H,11,12,13)
InChIKeyKZWGSOFZVBTXOU-UHFFFAOYSA-N
XLogP2.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine (CID 65133653) is N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine is CC(C)SCc1noc(NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is KZWGSOFZVBTXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-7(2)15-6-8-11-9(14-13-8)12-10(3,4)5/h7H,6H2,1-5H3,(H,11,12,13).
What are the key properties of N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 229.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 65133653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).