4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide

C12H12FN3OS — CID 106922867

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nc(C)c(C)o2)c(F)c1
InChIInChI=1S/C12H12FN3OS/c1-6-7(2)17-12(16-6)18-10-4-3-8(11(14)15)5-9(10)13/h3-5H,1-2H3,(H3,14,15)
InChIKeyRJLJXJRILVHPDI-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.87
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide (PubChem CID 106922867) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide
PubChem CID106922867
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nc(C)c(C)o2)c(F)c1
InChIInChI=1S/C12H12FN3OS/c1-6-7(2)17-12(16-6)18-10-4-3-8(11(14)15)5-9(10)13/h3-5H,1-2H3,(H3,14,15)
InChIKeyRJLJXJRILVHPDI-UHFFFAOYSA-N
XLogP2.87
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.87
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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Related Compounds

N'-(4,5-dimethyl-1,3-oxazol-2-yl)-4-fluorobenzenecarboximidamide
CID 145660670
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 106921677
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921696
3-(Difluoromethyl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921698
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-4-methylaniline
CID 106921721
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluoroaniline
CID 106921749
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(3-fluorophenyl)ethanamine
CID 106922169
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(4-fluorophenyl)ethanamine
CID 106922174
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
CID 106922179
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
CID 106922180
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(2-fluorophenyl)ethanamine
CID 106922237
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
CID 106922254

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide (CID 106922867) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nc(C)c(C)o2)c(F)c1.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
The InChIKey is RJLJXJRILVHPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-6-7(2)17-12(16-6)18-10-4-3-8(11(14)15)5-9(10)13/h3-5H,1-2H3,(H3,14,15).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide has a molecular weight of 265.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 106922867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).