N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide

C20H23F3N2S — CID 146197923

IUPACN-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(/c1cc(C)c(Cc2ccc(SC(F)(F)F)cc2)cc1C)N(C)CC
InChIInChI=1S/C20H23F3N2S/c1-5-25(4)19(24)18-11-13(2)16(10-14(18)3)12-15-6-8-17(9-7-15)26-20(21,22)23/h6-11,24H,5,12H2,1-4H3/b24-19-
InChIKeyPTIVWIMOTMQZMP-CLCOLTQESA-N
MW380.48 g/mol
LogP5.78
Rot. Bonds5

About N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide

N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide (PubChem CID 146197923) has the molecular formula C20H23F3N2S and a molecular weight of 380.48 g/mol. Its IUPAC name is N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide
PubChem CID146197923
Molecular FormulaC20H23F3N2S
Molecular Weight380.48 g/mol
Exact Mass380.15
IUPAC NameN-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide
SMILES[H]/N=C(/c1cc(C)c(Cc2ccc(SC(F)(F)F)cc2)cc1C)N(C)CC
InChIInChI=1S/C20H23F3N2S/c1-5-25(4)19(24)18-11-13(2)16(10-14(18)3)12-15-6-8-17(9-7-15)26-20(21,22)23/h6-11,24H,5,12H2,1-4H3/b24-19-
InChIKeyPTIVWIMOTMQZMP-CLCOLTQESA-N
XLogP5.78
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
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 N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide (CID 146197923) is N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide is [H]/N=C(/c1cc(C)c(Cc2ccc(SC(F)(F)F)cc2)cc1C)N(C)CC.
What is the InChIKey of N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is PTIVWIMOTMQZMP-CLCOLTQESA-N. The full InChI is InChI=1S/C20H23F3N2S/c1-5-25(4)19(24)18-11-13(2)16(10-14(18)3)12-15-6-8-17(9-7-15)26-20(21,22)23/h6-11,24H,5,12H2,1-4H3/b24-19-.
What are the key properties of N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide?
N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 380.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,2,5-trimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 146197923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).