4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H17FN2OS — CID 43188570

IUPAC4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H17FN2OS/c1-3-8(2)17-7-10-5-4-9(6-11(10)13)12(14)15-16/h4-6,8,16H,3,7H2,1-2H3,(H2,14,15)
InChIKeyKBTJWFNNBHIAGT-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.95
Rot. Bonds5

About 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43188570) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43188570
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)SCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H17FN2OS/c1-3-8(2)17-7-10-5-4-9(6-11(10)13)12(14)15-16/h4-6,8,16H,3,7H2,1-2H3,(H2,14,15)
InChIKeyKBTJWFNNBHIAGT-UHFFFAOYSA-N
XLogP2.95
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.95
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'}, {'alert_name': 'oxime_1', '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 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43188570) is 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is CCC(C)SCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is KBTJWFNNBHIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-3-8(2)17-7-10-5-4-9(6-11(10)13)12(14)15-16/h4-6,8,16H,3,7H2,1-2H3,(H2,14,15).
What are the key properties of 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 256.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43188570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).