methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate

C10H11F3N2S — CID 57061881

IUPACmethyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate
SMILESCS/C(N)=N\C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c1-16-9(14)15-8(10(11,12)13)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,14,15)
InChIKeyMLPGHBYEHCKYLL-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.97
Rot. Bonds2

About methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate

methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate (PubChem CID 57061881) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate
PubChem CID57061881
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Namemethyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate
SMILESCS/C(N)=N\C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3N2S/c1-16-9(14)15-8(10(11,12)13)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,14,15)
InChIKeyMLPGHBYEHCKYLL-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

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(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
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CID 14963573
1-[2-(Trifluoromethyl)benzyl]guanidine
CID 44158151
2-[1-(3-Iodophenyl)ethyl]guanidine
CID 23193492
2-[1-(4-Iodophenyl)ethyl]guanidine
CID 44285772
4-(4-Fluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 11185215

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate?
The IUPAC name of methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate (CID 57061881) is methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate is CS/C(N)=N\C(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate?
The InChIKey is MLPGHBYEHCKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-16-9(14)15-8(10(11,12)13)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,14,15).
What are the key properties of methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate?
methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate has a molecular weight of 248.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2,2,2-trifluoro-1-phenylethyl)carbamimidothioate is sourced from PubChem (CID 57061881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).