4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline

C15H19N3OS — CID 115914045

IUPAC4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
SMILESCC(C)SCc1noc(C2(c3ccc(N)cc3)CC2)n1
InChIInChI=1S/C15H19N3OS/c1-10(2)20-9-13-17-14(19-18-13)15(7-8-15)11-3-5-12(16)6-4-11/h3-6,10H,7-9,16H2,1-2H3
InChIKeyGJIIWYFJGRQXIX-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.37
Rot. Bonds5

About 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline

4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline (PubChem CID 115914045) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
PubChem CID115914045
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
SMILESCC(C)SCc1noc(C2(c3ccc(N)cc3)CC2)n1
InChIInChI=1S/C15H19N3OS/c1-10(2)20-9-13-17-14(19-18-13)15(7-8-15)11-3-5-12(16)6-4-11/h3-6,10H,7-9,16H2,1-2H3
InChIKeyGJIIWYFJGRQXIX-UHFFFAOYSA-N
XLogP3.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The IUPAC name of 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline (CID 115914045) is 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline.
What is the SMILES notation for 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The canonical SMILES for 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline is CC(C)SCc1noc(C2(c3ccc(N)cc3)CC2)n1.
What is the InChIKey of 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
The InChIKey is GJIIWYFJGRQXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10(2)20-9-13-17-14(19-18-13)15(7-8-15)11-3-5-12(16)6-4-11/h3-6,10H,7-9,16H2,1-2H3.
What are the key properties of 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline?
4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline is sourced from PubChem (CID 115914045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).