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

C14H19N3OS — CID 66098664

IUPACN-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
SMILESCc1ccccc1SCc1noc(NC(C)(C)C)n1
InChIInChI=1S/C14H19N3OS/c1-10-7-5-6-8-11(10)19-9-12-15-13(18-17-12)16-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,16,17)
InChIKeyOLMJQKJVWTVWHU-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.88
Rot. Bonds4

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

N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine (PubChem CID 66098664) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
PubChem CID66098664
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
SMILESCc1ccccc1SCc1noc(NC(C)(C)C)n1
InChIInChI=1S/C14H19N3OS/c1-10-7-5-6-8-11(10)19-9-12-15-13(18-17-12)16-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,16,17)
InChIKeyOLMJQKJVWTVWHU-UHFFFAOYSA-N
XLogP3.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.88
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
N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66066517
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
N-tert-butyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-amine
CID 65133653
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66094435
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464092
3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66096157
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66098258

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine (CID 66098664) is N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine is Cc1ccccc1SCc1noc(NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is OLMJQKJVWTVWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-7-5-6-8-11(10)19-9-12-15-13(18-17-12)16-14(2,3)4/h5-8H,9H2,1-4H3,(H,15,16,17).
What are the key properties of N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine?
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 277.39 g/mol, XLogP of 3.88, 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-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 66098664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).