3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide

C12H11FN2S2 — CID 28602934

IUPAC3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2cccs2)c(F)c1
InChIInChI=1S/C12H11FN2S2/c13-10-6-8(12(14)15)3-4-9(10)7-17-11-2-1-5-16-11/h1-6H,7H2,(H3,14,15)
InChIKeyGSQHTTTVTMMCCK-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.46
Rot. Bonds4

About 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide

3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 28602934) has the molecular formula C12H11FN2S2 and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID28602934
Molecular FormulaC12H11FN2S2
Molecular Weight266.37 g/mol
Exact Mass266.03
IUPAC Name3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2cccs2)c(F)c1
InChIInChI=1S/C12H11FN2S2/c13-10-6-8(12(14)15)3-4-9(10)7-17-11-2-1-5-16-11/h1-6H,7H2,(H3,14,15)
InChIKeyGSQHTTTVTMMCCK-UHFFFAOYSA-N
XLogP3.46
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide (CID 28602934) is 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is GSQHTTTVTMMCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S2/c13-10-6-8(12(14)15)3-4-9(10)7-17-11-2-1-5-16-11/h1-6H,7H2,(H3,14,15).
What are the key properties of 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 266.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiophen-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 28602934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).