methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

C25H25F3N2O2S — CID 17256049

IUPACmethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C(F)(F)F)SC)cc1
InChIInChI=1S/C25H25F3N2O2S/c1-31-20-12-8-18(9-13-20)16-30(17-19-10-14-21(32-2)15-11-19)24(33-3)29-23-7-5-4-6-22(23)25(26,27)28/h4-15H,16-17H2,1-3H3/b29-24-
InChIKeyBYIQECOLIYNHMG-OLFWJLLRSA-N
MW474.55 g/mol
LogP6.78
Rot. Bonds7

About methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate

methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 17256049) has the molecular formula C25H25F3N2O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID17256049
Molecular FormulaC25H25F3N2O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Namemethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C(F)(F)F)SC)cc1
InChIInChI=1S/C25H25F3N2O2S/c1-31-20-12-8-18(9-13-20)16-30(17-19-10-14-21(32-2)15-11-19)24(33-3)29-23-7-5-4-6-22(23)25(26,27)28/h4-15H,16-17H2,1-3H3/b29-24-
InChIKeyBYIQECOLIYNHMG-OLFWJLLRSA-N
XLogP6.78
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
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

methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
CID 17256014
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256216
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356

Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate (CID 17256049) is methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C(F)(F)F)SC)cc1.
What is the InChIKey of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is BYIQECOLIYNHMG-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H25F3N2O2S/c1-31-20-12-8-18(9-13-20)16-30(17-19-10-14-21(32-2)15-11-19)24(33-3)29-23-7-5-4-6-22(23)25(26,27)28/h4-15H,16-17H2,1-3H3/b29-24-.
What are the key properties of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 474.55 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 17256049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).