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

C13H12F3N3OS — CID 106922865

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nc(C)c(C)o1
InChIInChI=1S/C13H12F3N3OS/c1-6-7(2)20-12(19-6)21-10-4-3-8(13(14,15)16)5-9(10)11(17)18/h3-5H,1-2H3,(H3,17,18)
InChIKeySVRZKDWWBXUIAF-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.75
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 106922865) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID106922865
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nc(C)c(C)o1
InChIInChI=1S/C13H12F3N3OS/c1-6-7(2)20-12(19-6)21-10-4-3-8(13(14,15)16)5-9(10)11(17)18/h3-5H,1-2H3,(H3,17,18)
InChIKeySVRZKDWWBXUIAF-UHFFFAOYSA-N
XLogP3.75
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.75
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

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-(trifluoromethyl)benzonitrile
CID 106922457
N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 106922629
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 106922657
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922670
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922673
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922754
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 106922763
5-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzenecarboximidamide
CID 106922819
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzenecarboximidamide
CID 106922820

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide (CID 106922865) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nc(C)c(C)o1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is SVRZKDWWBXUIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-6-7(2)20-12(19-6)21-10-4-3-8(13(14,15)16)5-9(10)11(17)18/h3-5H,1-2H3,(H3,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 315.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 106922865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).