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

C17H17F3N2S — CID 70238361

IUPAC2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(SCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C17H17F3N2S/c1-10-7-15(11(2)6-14(10)16(21)22)23-9-12-4-3-5-13(8-12)17(18,19)20/h3-8H,9H2,1-2H3,(H3,21,22)
InChIKeyQBEJCFVRVQFRDW-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.90
Rot. Bonds4

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

2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide (PubChem CID 70238361) has the molecular formula C17H17F3N2S and a molecular weight of 338.40 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide
PubChem CID70238361
Molecular FormulaC17H17F3N2S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(SCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C17H17F3N2S/c1-10-7-15(11(2)6-14(10)16(21)22)23-9-12-4-3-5-13(8-12)17(18,19)20/h3-8H,9H2,1-2H3,(H3,21,22)
InChIKeyQBEJCFVRVQFRDW-UHFFFAOYSA-N
XLogP4.90
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide (CID 70238361) is 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(C)c(SCc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide?
The InChIKey is QBEJCFVRVQFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S/c1-10-7-15(11(2)6-14(10)16(21)22)23-9-12-4-3-5-13(8-12)17(18,19)20/h3-8H,9H2,1-2H3,(H3,21,22).
What are the key properties of 2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide?
2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzenecarboximidamide has a molecular weight of 338.40 g/mol, XLogP of 4.90, 4 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]methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 70238361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).