N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide

C12H15F3N4O3S — CID 54233820

IUPACN-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
SMILESO=[N+]([O-])C/C(=N\CC(F)(F)F)NCCSCc1ncccc1O
InChIInChI=1S/C12H15F3N4O3S/c13-12(14,15)8-18-11(6-19(21)22)17-4-5-23-7-9-10(20)2-1-3-16-9/h1-3,20H,4-8H2,(H,17,18)
InChIKeyQLCZHXZOWMRKRI-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.85
Rot. Bonds8

About N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide

N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide (PubChem CID 54233820) has the molecular formula C12H15F3N4O3S and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide.

Molecular Properties

Compound NameN-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
PubChem CID54233820
Molecular FormulaC12H15F3N4O3S
Molecular Weight352.34 g/mol
Exact Mass352.08
IUPAC NameN-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
SMILESO=[N+]([O-])C/C(=N\CC(F)(F)F)NCCSCc1ncccc1O
InChIInChI=1S/C12H15F3N4O3S/c13-12(14,15)8-18-11(6-19(21)22)17-4-5-23-7-9-10(20)2-1-3-16-9/h1-3,20H,4-8H2,(H,17,18)
InChIKeyQLCZHXZOWMRKRI-UHFFFAOYSA-N
XLogP1.85
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
The IUPAC name of N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide (CID 54233820) is N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide.
What is the SMILES notation for N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
The canonical SMILES for N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide is O=[N+]([O-])C/C(=N\CC(F)(F)F)NCCSCc1ncccc1O.
What is the InChIKey of N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
The InChIKey is QLCZHXZOWMRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3S/c13-12(14,15)8-18-11(6-19(21)22)17-4-5-23-7-9-10(20)2-1-3-16-9/h1-3,20H,4-8H2,(H,17,18).
What are the key properties of N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide?
N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide has a molecular weight of 352.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide is sourced from PubChem (CID 54233820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).