Basic information
- CAS
163490-40-2- Standard SMILES
CCSC(N)=Nc1ccc(C(F)(F)F)cc1- InChIKey
LCMOXIFARISMOH-UHFFFAOYSA-N- Molecular formula
- C10H11F3N2S
- Average molar mass
- 248.27 g/mol
- Monoisotopic mass
- 248.05950402
Overview
structure in first source
Names & identifiers
- Preferred name
- S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea
- IUPAC
- ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
- English name
- S-ethyl N-(4-(trifluoromethyl)phenyl)isothiourea
- Molecular formula
- C10H11F3N2S
- Molecular weight
- 248.27
Names & synonyms
S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA163490-40-2S-Ethyl tfmp-isothioureaS-Ethyl N-(4-(trifluoromethyl)phenyl)isothioureaDTXSID00167602S-Ethyl-N-(4-(Trifluoromethyl)Phenyl)IsothioureaTFMPITURefChem:180660DTXCID0090093(E)-N'-(4-(trifluoromethyl)phenyl)(ethylsulfanyl)methanimidamideethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioateCHEMBL323542
Show more names
Carbamimidothioic acid, N-[4-(trifluoromethyl)phenyl]-, ethyl ester
CHEMBL542855Ethyl (4-(trifluoromethyl)phenyl)carbamimidothioateLopac-T-7188Lopac0_001170SCHEMBL4317540LCMOXIFARISMOH-UHFFFAOYSA-NBDBM50058464BDBM50626254
Database identifiers
- CAS
163490-40-2- PubChem CID
- 3311
- DTXSID
DTXSID00167602- ChEMBL
CHEMBL323542、CHEMBL542855
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 273.2 · 273.2±50.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 5.5 · 5.50±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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