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

C13H17N3OS — CID 65143499

IUPACN-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H17N3OS/c1-13(2,3)15-12-14-11(16-17-12)9-18-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,16)
InChIKeyVSPYHBDFAKFAKX-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.57
Rot. Bonds4

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

N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 65143499) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
PubChem CID65143499
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H17N3OS/c1-13(2,3)15-12-14-11(16-17-12)9-18-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,16)
InChIKeyVSPYHBDFAKFAKX-UHFFFAOYSA-N
XLogP3.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66066517
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 65143451
N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
CID 65133653
3-[(3-chlorophenyl)sulfanylmethyl]-N-ethyl-1,2,4-oxadiazol-5-amine
CID 66148538
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 66066515
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 66071088
(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916136
N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276959

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine (CID 65143499) is N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine is CC(C)(C)Nc1nc(CSc2ccccc2)no1.
What is the InChIKey of N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is VSPYHBDFAKFAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)15-12-14-11(16-17-12)9-18-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,15,16).
What are the key properties of N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine?
N-tert-butyl-3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 263.37 g/mol, XLogP of 3.57, 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-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 65143499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).