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

C12H11F2N3OS — CID 106922859

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(Sc2nc(C)c(C)o2)c(F)c1
InChIInChI=1S/C12H11F2N3OS/c1-5-6(2)18-12(17-5)19-10-8(13)3-7(11(15)16)4-9(10)14/h3-4H,1-2H3,(H3,15,16)
InChIKeyNKYDIQWPASJVOP-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.00
Rot. Bonds3

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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide (PubChem CID 106922859) has the molecular formula C12H11F2N3OS and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide
PubChem CID106922859
Molecular FormulaC12H11F2N3OS
Molecular Weight283.30 g/mol
Exact Mass283.06
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(Sc2nc(C)c(C)o2)c(F)c1
InChIInChI=1S/C12H11F2N3OS/c1-5-6(2)18-12(17-5)19-10-8(13)3-7(11(15)16)4-9(10)14/h3-4H,1-2H3,(H3,15,16)
InChIKeyNKYDIQWPASJVOP-UHFFFAOYSA-N
XLogP3.00
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.00
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]-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
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoroaniline
CID 106922295

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide (CID 106922859) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(Sc2nc(C)c(C)o2)c(F)c1.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide?
The InChIKey is NKYDIQWPASJVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS/c1-5-6(2)18-12(17-5)19-10-8(13)3-7(11(15)16)4-9(10)14/h3-4H,1-2H3,(H3,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide has a molecular weight of 283.30 g/mol, XLogP of 3.00, 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]-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 106922859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).