(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate

C8H14N4OS — CID 65211913

IUPAC(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1noc(C(C)(C)C)n1
InChIInChI=1S/C8H14N4OS/c1-8(2,3)6-11-5(12-13-6)4-14-7(9)10/h4H2,1-3H3,(H3,9,10)
InChIKeyGTKFBJAQRZTQOX-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.49
Rot. Bonds2

About (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate

(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate (PubChem CID 65211913) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate
PubChem CID65211913
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1noc(C(C)(C)C)n1
InChIInChI=1S/C8H14N4OS/c1-8(2,3)6-11-5(12-13-6)4-14-7(9)10/h4H2,1-3H3,(H3,9,10)
InChIKeyGTKFBJAQRZTQOX-UHFFFAOYSA-N
XLogP1.49
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate?
The IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate (CID 65211913) is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate.
What is the SMILES notation for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate?
The canonical SMILES for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1noc(C(C)(C)C)n1.
What is the InChIKey of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate?
The InChIKey is GTKFBJAQRZTQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-8(2,3)6-11-5(12-13-6)4-14-7(9)10/h4H2,1-3H3,(H3,9,10).
What are the key properties of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate?
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate has a molecular weight of 214.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl carbamimidothioate is sourced from PubChem (CID 65211913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).