ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate

C18H16ClF3N2O2S — CID 54002611

IUPACethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate
SMILESCCSC(Cc1ccccc1Cl)=NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16ClF3N2O2S/c1-2-27-16(11-12-5-3-4-6-15(12)19)24-17(25)23-13-7-9-14(10-8-13)26-18(20,21)22/h3-10H,2,11H2,1H3,(H,23,25)
InChIKeyKMRFFVVXAPYKHD-UHFFFAOYSA-N
MW416.85 g/mol
LogP6.16
Rot. Bonds5

About ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate

ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate (PubChem CID 54002611) has the molecular formula C18H16ClF3N2O2S and a molecular weight of 416.85 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate
PubChem CID54002611
Molecular FormulaC18H16ClF3N2O2S
Molecular Weight416.85 g/mol
Exact Mass416.06
IUPAC Nameethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate
SMILESCCSC(Cc1ccccc1Cl)=NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16ClF3N2O2S/c1-2-27-16(11-12-5-3-4-6-15(12)19)24-17(25)23-13-7-9-14(10-8-13)26-18(20,21)22/h3-10H,2,11H2,1H3,(H,23,25)
InChIKeyKMRFFVVXAPYKHD-UHFFFAOYSA-N
XLogP6.16
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate (CID 54002611) is ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate is CCSC(Cc1ccccc1Cl)=NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate?
The InChIKey is KMRFFVVXAPYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2S/c1-2-27-16(11-12-5-3-4-6-15(12)19)24-17(25)23-13-7-9-14(10-8-13)26-18(20,21)22/h3-10H,2,11H2,1H3,(H,23,25).
What are the key properties of ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate?
ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate has a molecular weight of 416.85 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate is sourced from PubChem (CID 54002611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).