[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium

C16H14F3N2S2+ — CID 144542153

IUPAC[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium
SMILES[H]/N=C(\N=C(/[SH2+])Sc1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2S2/c1-10-5-7-13(8-6-10)23-15(22)21-14(20)11-3-2-4-12(9-11)16(17,18)19/h2-9H,1H3,(H2,20,21,22)/p+1
InChIKeyCEXXNJQMNRZRIJ-UHFFFAOYSA-O
MW355.43 g/mol
LogP4.50
Rot. Bonds2

About [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium

[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium (PubChem CID 144542153) has the molecular formula C16H14F3N2S2+ and a molecular weight of 355.43 g/mol. Its IUPAC name is [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium.

Molecular Properties

Compound Name[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium
PubChem CID144542153
Molecular FormulaC16H14F3N2S2+
Molecular Weight355.43 g/mol
Exact Mass355.05
IUPAC Name[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium
SMILES[H]/N=C(\N=C(/[SH2+])Sc1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2S2/c1-10-5-7-13(8-6-10)23-15(22)21-14(20)11-3-2-4-12(9-11)16(17,18)19/h2-9H,1H3,(H2,20,21,22)/p+1
InChIKeyCEXXNJQMNRZRIJ-UHFFFAOYSA-O
XLogP4.50
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium?
The IUPAC name of [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium (CID 144542153) is [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium.
What is the SMILES notation for [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium?
The canonical SMILES for [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium is [H]/N=C(\N=C(/[SH2+])Sc1ccc(C)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium?
The InChIKey is CEXXNJQMNRZRIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13F3N2S2/c1-10-5-7-13(8-6-10)23-15(22)21-14(20)11-3-2-4-12(9-11)16(17,18)19/h2-9H,1H3,(H2,20,21,22)/p+1.
What are the key properties of [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium?
[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium has a molecular weight of 355.43 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium is sourced from PubChem (CID 144542153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).