N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine

C13H16FN3OS — CID 66066517

IUPACN-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS/c1-13(2,3)16-12-15-11(17-18-12)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyRBBMLRGQQZGPSJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.71
Rot. Bonds4

About N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine

N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine (PubChem CID 66066517) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
PubChem CID66066517
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC NameN-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3OS/c1-13(2,3)16-12-15-11(17-18-12)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyRBBMLRGQQZGPSJ-UHFFFAOYSA-N
XLogP3.71
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
CID 65143499
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 66066515
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428140
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 66070111
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
CID 65133653
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 65143451
N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066723
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine (CID 66066517) is N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine is CC(C)(C)Nc1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is RBBMLRGQQZGPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-13(2,3)16-12-15-11(17-18-12)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16,17).
What are the key properties of N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 3.71, 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-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 66066517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).