2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide

C12H16F3N3S — CID 107750158

IUPAC2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1SCCC(C)C
InChIInChI=1S/C12H16F3N3S/c1-7(2)5-6-19-11-8(10(16)17)3-4-9(18-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H3,16,17)
InChIKeyMWRJUHLJWFBVPA-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.52
Rot. Bonds5

About 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide

2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 107750158) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID107750158
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C(F)(F)F)nc1SCCC(C)C
InChIInChI=1S/C12H16F3N3S/c1-7(2)5-6-19-11-8(10(16)17)3-4-9(18-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H3,16,17)
InChIKeyMWRJUHLJWFBVPA-UHFFFAOYSA-N
XLogP3.52
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylbutan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 107750057
2-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875370
2-(1-methoxypropan-2-yloxy)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877401
2-(3-bromophenyl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875521
4-methyl-2-(3-methylbutylsulfanyl)benzenecarboximidamide
CID 107750181
2-(1-methylpyrazol-4-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79876803
2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877275
2-[2-hydroxyethyl(propan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877260
2-(3-chlorophenyl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875519
2-(2-methylbutan-2-yloxy)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877400
2-[methyl(2,2,2-trifluoroethyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877125
2-[2,2-dimethylpropyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877396

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 107750158) is 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C(F)(F)F)nc1SCCC(C)C.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is MWRJUHLJWFBVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-7(2)5-6-19-11-8(10(16)17)3-4-9(18-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H3,16,17).
What are the key properties of 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide?
2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 291.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 107750158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).