4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H17FN2OS — CID 43615816

IUPAC4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCCSCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H17FN2OS/c1-2-3-6-17-8-10-5-4-9(7-11(10)13)12(14)15-16/h4-5,7,16H,2-3,6,8H2,1H3,(H2,14,15)
InChIKeyNDYHCFQGYOSQCI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.95
Rot. Bonds6

About 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide

4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43615816) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43615816
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCCSCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H17FN2OS/c1-2-3-6-17-8-10-5-4-9(7-11(10)13)12(14)15-16/h4-5,7,16H,2-3,6,8H2,1H3,(H2,14,15)
InChIKeyNDYHCFQGYOSQCI-UHFFFAOYSA-N
XLogP2.95
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 43615814
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
4-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
4-[(2-bromophenyl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43345287
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76943324

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43615816) is 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is CCCCSCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is NDYHCFQGYOSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-2-3-6-17-8-10-5-4-9(7-11(10)13)12(14)15-16/h4-5,7,16H,2-3,6,8H2,1H3,(H2,14,15).
What are the key properties of 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 256.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43615816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).