2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide

C16H15F3N2S — CID 123831342

IUPAC2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(Sc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H15F3N2S/c1-9-7-14(10(2)6-13(9)15(20)21)22-12-5-3-4-11(8-12)16(17,18)19/h3-8H,1-2H3,(H3,20,21)
InChIKeyCNIVEJMLNUJYQY-UHFFFAOYSA-N
MW324.37 g/mol
LogP4.76
Rot. Bonds3

About 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide

2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide (PubChem CID 123831342) has the molecular formula C16H15F3N2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide
PubChem CID123831342
Molecular FormulaC16H15F3N2S
Molecular Weight324.37 g/mol
Exact Mass324.09
IUPAC Name2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(Sc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H15F3N2S/c1-9-7-14(10(2)6-13(9)15(20)21)22-12-5-3-4-11(8-12)16(17,18)19/h3-8H,1-2H3,(H3,20,21)
InChIKeyCNIVEJMLNUJYQY-UHFFFAOYSA-N
XLogP4.76
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-Fluorophenyl)-2-methyl-2-(2,3,5-trimethylphenyl)sulfanylbutanimidamide
CID 56983104
4-(4-Fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide
CID 57306514
2,5-Dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide
CID 70238361
15,16-Dimethyl-13-(trifluoromethylsulfanyl)tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-2,9-diimine
CID 140335767
[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium
CID 144542153
N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide
CID 146197923
6-Decylsulfanyl-3-iminobenzo[f]isoindol-1-amine
CID 134871507
4-[(2,4-Dimethylphenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 28404417
4-[(3,4-Dimethylphenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 28408419
4-[(2,5-Dimethylphenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 28408496
3-Fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide
CID 28528860
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43097412

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide?
The IUPAC name of 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide (CID 123831342) is 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide?
The canonical SMILES for 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1cc(C)c(Sc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide?
The InChIKey is CNIVEJMLNUJYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2S/c1-9-7-14(10(2)6-13(9)15(20)21)22-12-5-3-4-11(8-12)16(17,18)19/h3-8H,1-2H3,(H3,20,21).
What are the key properties of 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide?
2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide has a molecular weight of 324.37 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzenecarboximidamide is sourced from PubChem (CID 123831342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).