N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide

C9H10F3N3S — CID 22226689

IUPACN-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/N(N)c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C9H10F3N3S/c1-16-7-4-2-6(3-5-7)15(14)8(13)9(10,11)12/h2-5,13H,14H2,1H3/b13-8+
InChIKeyFULQZHGWVVMQIM-MDWZMJQESA-N
MW249.26 g/mol
LogP2.63
Rot. Bonds2

About N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide

N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide (PubChem CID 22226689) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide.

Molecular Properties

Compound NameN-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide
PubChem CID22226689
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC NameN-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide
SMILES[H]/N=C(/N(N)c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C9H10F3N3S/c1-16-7-4-2-6(3-5-7)15(14)8(13)9(10,11)12/h2-5,13H,14H2,1H3/b13-8+
InChIKeyFULQZHGWVVMQIM-MDWZMJQESA-N
XLogP2.63
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide?
The IUPAC name of N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide (CID 22226689) is N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide.
What is the SMILES notation for N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide?
The canonical SMILES for N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide is [H]/N=C(/N(N)c1ccc(SC)cc1)C(F)(F)F.
What is the InChIKey of N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide?
The InChIKey is FULQZHGWVVMQIM-MDWZMJQESA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-16-7-4-2-6(3-5-7)15(14)8(13)9(10,11)12/h2-5,13H,14H2,1H3/b13-8+.
What are the key properties of N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide?
N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide has a molecular weight of 249.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2,2,2-trifluoro-N-(4-methylsulfanylphenyl)ethanimidamide is sourced from PubChem (CID 22226689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).