N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide

C10H12F3N3OS — CID 162423107

IUPACN-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide
SMILES[H]/N=C/N=[S@@](C)(=O)[C@H](C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H12F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-7,14H,1-2H3/b14-6+/t7-,18+/m1/s1
InChIKeyAVESGCBJAXKALS-FTQGAMBYSA-N
MW279.29 g/mol
LogP2.87
Rot. Bonds3

About N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide

N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide (PubChem CID 162423107) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide.

Molecular Properties

Compound NameN-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide
PubChem CID162423107
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC NameN-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide
SMILES[H]/N=C/N=[S@@](C)(=O)[C@H](C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H12F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-7,14H,1-2H3/b14-6+/t7-,18+/m1/s1
InChIKeyAVESGCBJAXKALS-FTQGAMBYSA-N
XLogP2.87
TPSA66.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.87
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'}

Analyze N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide?
The IUPAC name of N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide (CID 162423107) is N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide.
What is the SMILES notation for N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide?
The canonical SMILES for N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide is [H]/N=C/N=[S@@](C)(=O)[C@H](C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide?
The InChIKey is AVESGCBJAXKALS-FTQGAMBYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-7,14H,1-2H3/b14-6+/t7-,18+/m1/s1.
What are the key properties of N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide?
N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide has a molecular weight of 279.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]methanimidamide is sourced from PubChem (CID 162423107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).