5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

C11H8F3N3OS — CID 106922777

IUPAC5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Sc2ncco2)ccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-2-1-6(5-7(8)9(15)16)19-10-17-3-4-18-10/h1-5H,(H3,15,16)
InChIKeyRSSCBHVWOYHAKQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.13
Rot. Bonds3

About 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 106922777) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID106922777
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Sc2ncco2)ccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-2-1-6(5-7(8)9(15)16)19-10-17-3-4-18-10/h1-5H,(H3,15,16)
InChIKeyRSSCBHVWOYHAKQ-UHFFFAOYSA-N
XLogP3.13
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (CID 106922777) is 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Sc2ncco2)ccc1C(F)(F)F.
What is the InChIKey of 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is RSSCBHVWOYHAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)8-2-1-6(5-7(8)9(15)16)19-10-17-3-4-18-10/h1-5H,(H3,15,16).
What are the key properties of 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 287.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 106922777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).