2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide

C12H11F3N4S — CID 43153739

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nccn1C
InChIInChI=1S/C12H11F3N4S/c1-19-5-4-18-11(19)20-9-3-2-7(12(13,14)15)6-8(9)10(16)17/h2-6H,1H3,(H3,16,17)
InChIKeyMLHRYLXQOIZIAM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.87
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide

2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43153739) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43153739
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nccn1C
InChIInChI=1S/C12H11F3N4S/c1-19-5-4-18-11(19)20-9-3-2-7(12(13,14)15)6-8(9)10(16)17/h2-6H,1H3,(H3,16,17)
InChIKeyMLHRYLXQOIZIAM-UHFFFAOYSA-N
XLogP2.87
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
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

1-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-4-thiol
CID 10308114
1-Methyl-2-[4-(trifluoromethyl)phenyl]sulfanylimidazole
CID 15077504
2-(1-Methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 15077513
4-(1-Methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)aniline
CID 15077515
1-Methyl-2-[4-(trifluoromethyl)phenyl]sulfanylimidazole;hydrochloride
CID 22155978
2-[2-Ethylsulfanyl-4-(trifluoromethyl)phenyl]-1-methylimidazole
CID 129248648
1-Methyl-2-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)imidazole
CID 140126451
3-Fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 28404174
(1R)-1-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
CID 28417713
(1S)-1-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
CID 28417715
(1R)-1-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
CID 28417717
(1S)-1-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethanamine
CID 28417719

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide (CID 43153739) is 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1Sc1nccn1C.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is MLHRYLXQOIZIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-19-5-4-18-11(19)20-9-3-2-7(12(13,14)15)6-8(9)10(16)17/h2-6H,1H3,(H3,16,17).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide?
2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 300.31 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 2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43153739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).