4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide

C12H17FN2S — CID 43188605

IUPAC4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)CC)c(F)c1
InChIInChI=1S/C12H17FN2S/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H3,14,15)
InChIKeyQHFJXGIPDVCNLL-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.14
Rot. Bonds5

About 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide

4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide (PubChem CID 43188605) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
PubChem CID43188605
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)CC)c(F)c1
InChIInChI=1S/C12H17FN2S/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H3,14,15)
InChIKeyQHFJXGIPDVCNLL-UHFFFAOYSA-N
XLogP3.14
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.14
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 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide (CID 43188605) is 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSC(C)CC)c(F)c1.
What is the InChIKey of 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
The InChIKey is QHFJXGIPDVCNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-3-8(2)16-7-10-5-4-9(12(14)15)6-11(10)13/h4-6,8H,3,7H2,1-2H3,(H3,14,15).
What are the key properties of 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide has a molecular weight of 240.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43188605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).