ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C11H13F3N2O3S — CID 59674011

IUPACethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-3-19-10(17)16-20(2,18)9-5-4-7(15)6-8(9)11(12,13)14/h4-6H,3,15H2,1-2H3
InChIKeyZOSPYVPAHKSBLI-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.90
Rot. Bonds2

About ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59674011) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID59674011
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Nameethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-3-19-10(17)16-20(2,18)9-5-4-7(15)6-8(9)11(12,13)14/h4-6H,3,15H2,1-2H3
InChIKeyZOSPYVPAHKSBLI-UHFFFAOYSA-N
XLogP2.90
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 59674011) is ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is ZOSPYVPAHKSBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-3-19-10(17)16-20(2,18)9-5-4-7(15)6-8(9)11(12,13)14/h4-6H,3,15H2,1-2H3.
What are the key properties of ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 310.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59674011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).