3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide

C12H17FN2O2S — CID 77112723

IUPAC3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
SMILESCC(CO)CSCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8(5-16)6-18-7-10-3-2-9(4-11(10)13)12(14)15-17/h2-4,8,16-17H,5-7H2,1H3,(H2,14,15)
InChIKeyJZHZBKFNLPVAET-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.78
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 77112723) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
PubChem CID77112723
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
SMILESCC(CO)CSCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8(5-16)6-18-7-10-3-2-9(4-11(10)13)12(14)15-17/h2-4,8,16-17H,5-7H2,1H3,(H2,14,15)
InChIKeyJZHZBKFNLPVAET-UHFFFAOYSA-N
XLogP1.78
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 28413471
CID 28413471
CID 28413487
CID 28413487
CID 28413503
CID 28413503
CID 28982281
CID 28982281
CID 43125838
CID 43125838
CID 43187659
CID 43187659
CID 43188570
CID 43188570
CID 43188577
CID 43188577
CID 43188585
CID 43188585
CID 43188591
CID 43188591
CID 43188605
CID 43188605
CID 43446130
CID 43446130

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide (CID 77112723) is 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide is CC(CO)CSCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is JZHZBKFNLPVAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8(5-16)6-18-7-10-3-2-9(4-11(10)13)12(14)15-17/h2-4,8,16-17H,5-7H2,1H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 272.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 77112723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).