3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide

C10H13FN2O2S — CID 77112943

IUPAC3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(SCCCO)c(F)c1
InChIInChI=1S/C10H13FN2O2S/c11-8-6-7(10(12)13-15)2-3-9(8)16-5-1-4-14/h2-3,6,14-15H,1,4-5H2,(H2,12,13)
InChIKeyROQYNCYMCKEPEN-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.39
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide (PubChem CID 77112943) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
PubChem CID77112943
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(SCCCO)c(F)c1
InChIInChI=1S/C10H13FN2O2S/c11-8-6-7(10(12)13-15)2-3-9(8)16-5-1-4-14/h2-3,6,14-15H,1,4-5H2,(H2,12,13)
InChIKeyROQYNCYMCKEPEN-UHFFFAOYSA-N
XLogP1.39
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide (CID 77112943) is 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide is NC(=NO)c1ccc(SCCCO)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
The InChIKey is ROQYNCYMCKEPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c11-8-6-7(10(12)13-15)2-3-9(8)16-5-1-4-14/h2-3,6,14-15H,1,4-5H2,(H2,12,13).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide has a molecular weight of 244.29 g/mol, XLogP of 1.39, 5 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-hydroxypropylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 77112943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).