methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate

C10H11F3N2S — CID 123970263

IUPACmethyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate
SMILESCS/C(=N\c1ccccc1)N(C)C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c1-15(10(11,12)13)9(16-2)14-8-6-4-3-5-7-8/h3-7H,1-2H3/b14-9-
InChIKeyZBGUWKXFOPPURX-ZROIWOOFSA-N
MW248.27 g/mol
LogP3.49
Rot. Bonds1

About methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate

methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate (PubChem CID 123970263) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate
PubChem CID123970263
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Namemethyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate
SMILESCS/C(=N\c1ccccc1)N(C)C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c1-15(10(11,12)13)9(16-2)14-8-6-4-3-5-7-8/h3-7H,1-2H3/b14-9-
InChIKeyZBGUWKXFOPPURX-ZROIWOOFSA-N
XLogP3.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate?
The IUPAC name of methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate (CID 123970263) is methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate.
What is the SMILES notation for methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate?
The canonical SMILES for methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate is CS/C(=N\c1ccccc1)N(C)C(F)(F)F.
What is the InChIKey of methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate?
The InChIKey is ZBGUWKXFOPPURX-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-15(10(11,12)13)9(16-2)14-8-6-4-3-5-7-8/h3-7H,1-2H3/b14-9-.
What are the key properties of methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate?
methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate has a molecular weight of 248.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N'-phenyl-N-(trifluoromethyl)carbamimidothioate is sourced from PubChem (CID 123970263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).