ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate

C10H11F3N2S — CID 10800554

IUPACethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyIHBQCIFFNUJOBZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.40
Rot. Bonds2

About ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate

ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 10800554) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID10800554
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Nameethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyIHBQCIFFNUJOBZ-UHFFFAOYSA-N
XLogP3.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.40
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 ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (CID 10800554) is ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is CCS/C(N)=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is IHBQCIFFNUJOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 248.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 10800554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).