2-fluoro-2-(thian-3-yl)ethanimidamide

C7H13FN2S — CID 115014758

IUPAC2-fluoro-2-(thian-3-yl)ethanimidamide
SMILES[H]/N=C(\N)C(F)C1CCCSC1
InChIInChI=1S/C7H13FN2S/c8-6(7(9)10)5-2-1-3-11-4-5/h5-6H,1-4H2,(H3,9,10)
InChIKeyOZBXLIKQKLUIMZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.40
Rot. Bonds2

About 2-fluoro-2-(thian-3-yl)ethanimidamide

2-fluoro-2-(thian-3-yl)ethanimidamide (PubChem CID 115014758) has the molecular formula C7H13FN2S and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-fluoro-2-(thian-3-yl)ethanimidamide.

Molecular Properties

Compound Name2-fluoro-2-(thian-3-yl)ethanimidamide
PubChem CID115014758
Molecular FormulaC7H13FN2S
Molecular Weight176.26 g/mol
Exact Mass176.08
IUPAC Name2-fluoro-2-(thian-3-yl)ethanimidamide
SMILES[H]/N=C(\N)C(F)C1CCCSC1
InChIInChI=1S/C7H13FN2S/c8-6(7(9)10)5-2-1-3-11-4-5/h5-6H,1-4H2,(H3,9,10)
InChIKeyOZBXLIKQKLUIMZ-UHFFFAOYSA-N
XLogP1.40
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(thian-3-yl)ethanimidamide?
The IUPAC name of 2-fluoro-2-(thian-3-yl)ethanimidamide (CID 115014758) is 2-fluoro-2-(thian-3-yl)ethanimidamide.
What is the SMILES notation for 2-fluoro-2-(thian-3-yl)ethanimidamide?
The canonical SMILES for 2-fluoro-2-(thian-3-yl)ethanimidamide is [H]/N=C(\N)C(F)C1CCCSC1.
What is the InChIKey of 2-fluoro-2-(thian-3-yl)ethanimidamide?
The InChIKey is OZBXLIKQKLUIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2S/c8-6(7(9)10)5-2-1-3-11-4-5/h5-6H,1-4H2,(H3,9,10).
What are the key properties of 2-fluoro-2-(thian-3-yl)ethanimidamide?
2-fluoro-2-(thian-3-yl)ethanimidamide has a molecular weight of 176.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(thian-3-yl)ethanimidamide is sourced from PubChem (CID 115014758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).