2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide

C12H11F3N4OS — CID 106922875

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1Sc1nc(C)c(C)o1
InChIInChI=1S/C12H11F3N4OS/c1-5-6(2)20-11(18-5)21-10-7(9(16)17)3-4-8(19-10)12(13,14)15/h3-4H,1-2H3,(H3,16,17)
InChIKeyVVLMSZFEMWPFRD-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.14
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 106922875) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID106922875
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1Sc1nc(C)c(C)o1
InChIInChI=1S/C12H11F3N4OS/c1-5-6(2)20-11(18-5)21-10-7(9(16)17)3-4-8(19-10)12(13,14)15/h3-4H,1-2H3,(H3,16,17)
InChIKeyVVLMSZFEMWPFRD-UHFFFAOYSA-N
XLogP3.14
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106922395
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 106922434
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 106922443
N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 106922619
2-(1,3-Oxazol-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 106922797
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 106922838
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzenecarboximidamide
CID 106922859
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzenecarboximidamide
CID 106922864
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 106922865
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 106922867
2-[(6-Fluoro-2-pyridinyl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106923491
2-[[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106923518

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 106922875) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C(F)(F)F)nc1Sc1nc(C)c(C)o1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is VVLMSZFEMWPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-5-6(2)20-11(18-5)21-10-7(9(16)17)3-4-8(19-10)12(13,14)15/h3-4H,1-2H3,(H3,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 316.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 106922875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).