2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide

C9H9F3N2S — CID 88909310

IUPAC2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide
SMILESN/C(CS)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)6-2-1-3-7(4-6)14-8(13)5-15/h1-4,15H,5H2,(H2,13,14)
InChIKeyRCTKSFGIQYNCAY-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.62
Rot. Bonds2

About 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide

2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 88909310) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID88909310
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide
SMILESN/C(CS)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S/c10-9(11,12)6-2-1-3-7(4-6)14-8(13)5-15/h1-4,15H,5H2,(H2,13,14)
InChIKeyRCTKSFGIQYNCAY-UHFFFAOYSA-N
XLogP2.62
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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N-(3-Aminomethyl-phenyl)-2-fluoro-acetamidine
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N-[3-(2-Amino-ethyl)-phenyl]-acetamidine
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N-(3-Aminomethyl-phenyl)-2-methylsulfanyl-acetamidine
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CID 10788294
N-(3-Aminomethyl-phenyl)-acetamidine
CID 18356525
N'-[3-(aminomethyl)phenyl]-2-fluoroethanimidamide;dihydrobromide
CID 10427532
N-[3-(Acetimidoylamino-methyl)-phenyl]-acetamidine
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N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
CID 45261228

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide (CID 88909310) is 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide is N/C(CS)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is RCTKSFGIQYNCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S/c10-9(11,12)6-2-1-3-7(4-6)14-8(13)5-15/h1-4,15H,5H2,(H2,13,14).
What are the key properties of 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide?
2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 234.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N'-[3-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 88909310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).