3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

C13H10FN3O3S — CID 43658551

IUPAC3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H10FN3O3S/c14-11-7-8(13(15)16-18)1-6-12(11)21-10-4-2-9(3-5-10)17(19)20/h1-7,18H,(H2,15,16)
InChIKeyYEXHXPMVAAWZQN-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.98
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (PubChem CID 43658551) has the molecular formula C13H10FN3O3S and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
PubChem CID43658551
Molecular FormulaC13H10FN3O3S
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Name3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H10FN3O3S/c14-11-7-8(13(15)16-18)1-6-12(11)21-10-4-2-9(3-5-10)17(19)20/h1-7,18H,(H2,15,16)
InChIKeyYEXHXPMVAAWZQN-UHFFFAOYSA-N
XLogP2.98
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
4-(2-fluoro-4-nitrophenoxy)-N'-hydroxybenzenecarboximidamide
CID 61038210
4-(2,4-difluorophenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658549
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77024995
[5-fluoro-2-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63813424
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (CID 43658551) is 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is N/C(=N\O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is YEXHXPMVAAWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3S/c14-11-7-8(13(15)16-18)1-6-12(11)21-10-4-2-9(3-5-10)17(19)20/h1-7,18H,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide has a molecular weight of 307.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 43658551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).