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

C11H13F3N2S — CID 162601892

IUPACmethyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCC/N=C(/Nc1cccc(C(F)(F)F)c1)SC
InChIInChI=1S/C11H13F3N2S/c1-3-15-10(17-2)16-9-6-4-5-8(7-9)11(12,13)14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyVEBZXIHDKLRGAL-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.86
Rot. Bonds2

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

methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 162601892) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID162601892
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Namemethyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCC/N=C(/Nc1cccc(C(F)(F)F)c1)SC
InChIInChI=1S/C11H13F3N2S/c1-3-15-10(17-2)16-9-6-4-5-8(7-9)11(12,13)14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyVEBZXIHDKLRGAL-UHFFFAOYSA-N
XLogP3.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.86
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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Related Compounds

N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318

Frequently Asked Questions

What is the IUPAC name of methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate (CID 162601892) is methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate is CC/N=C(/Nc1cccc(C(F)(F)F)c1)SC.
What is the InChIKey of methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is VEBZXIHDKLRGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c1-3-15-10(17-2)16-9-6-4-5-8(7-9)11(12,13)14/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 262.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 162601892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).