dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate

C21H31F3N2O2S — CID 57247149

IUPACdodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate
SMILESCCCCCCCCCCCCS/C(C[N+](=O)[O-])=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-15-29-20(17-26(27)28)25-19-14-12-13-18(16-19)21(22,23)24/h12-14,16H,2-11,15,17H2,1H3/b25-20-
InChIKeyNMUWRUBKAJKBIN-QQTULTPQSA-N
MW432.55 g/mol
LogP7.67
Rot. Bonds14

About dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate

dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate (PubChem CID 57247149) has the molecular formula C21H31F3N2O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate.

Molecular Properties

Compound Namedodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate
PubChem CID57247149
Molecular FormulaC21H31F3N2O2S
Molecular Weight432.55 g/mol
Exact Mass432.21
IUPAC Namedodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate
SMILESCCCCCCCCCCCCS/C(C[N+](=O)[O-])=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-15-29-20(17-26(27)28)25-19-14-12-13-18(16-19)21(22,23)24/h12-14,16H,2-11,15,17H2,1H3/b25-20-
InChIKeyNMUWRUBKAJKBIN-QQTULTPQSA-N
XLogP7.67
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The IUPAC name of dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate (CID 57247149) is dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate.
What is the SMILES notation for dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The canonical SMILES for dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate is CCCCCCCCCCCCS/C(C[N+](=O)[O-])=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The InChIKey is NMUWRUBKAJKBIN-QQTULTPQSA-N. The full InChI is InChI=1S/C21H31F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-15-29-20(17-26(27)28)25-19-14-12-13-18(16-19)21(22,23)24/h12-14,16H,2-11,15,17H2,1H3/b25-20-.
What are the key properties of dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate?
dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate has a molecular weight of 432.55 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate is sourced from PubChem (CID 57247149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).