5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide

C12H10F3N3OS — CID 106922819

IUPAC5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Sc2nc(C)co2)ccc1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-6-5-19-11(18-6)20-7-2-3-9(12(13,14)15)8(4-7)10(16)17/h2-5H,1H3,(H3,16,17)
InChIKeyJMLOPXSWQPJNEG-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.44
Rot. Bonds3

About 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide

5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 106922819) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID106922819
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Sc2nc(C)co2)ccc1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-6-5-19-11(18-6)20-7-2-3-9(12(13,14)15)8(4-7)10(16)17/h2-5H,1H3,(H3,16,17)
InChIKeyJMLOPXSWQPJNEG-UHFFFAOYSA-N
XLogP3.44
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.44
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-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide (CID 106922819) is 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Sc2nc(C)co2)ccc1C(F)(F)F.
What is the InChIKey of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is JMLOPXSWQPJNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-6-5-19-11(18-6)20-7-2-3-9(12(13,14)15)8(4-7)10(16)17/h2-5H,1H3,(H3,16,17).
What are the key properties of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide?
5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 301.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 106922819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).