3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

C13H10FN3O2S — CID 43658616

IUPAC3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H10FN3O2S/c14-11-7-8(13(15)16)1-6-12(11)20-10-4-2-9(3-5-10)17(18)19/h1-7H,(H3,15,16)
InChIKeyLALCEOHRVHOWCP-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.17
Rot. Bonds4

About 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (PubChem CID 43658616) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
PubChem CID43658616
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1
InChIInChI=1S/C13H10FN3O2S/c14-11-7-8(13(15)16)1-6-12(11)20-10-4-2-9(3-5-10)17(18)19/h1-7H,(H3,15,16)
InChIKeyLALCEOHRVHOWCP-UHFFFAOYSA-N
XLogP3.17
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658551
4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 43658611
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
CID 82799547
3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81285962
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
[5-fluoro-2-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63813424
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 104603206
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (CID 43658616) is 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is LALCEOHRVHOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c14-11-7-8(13(15)16)1-6-12(11)20-10-4-2-9(3-5-10)17(18)19/h1-7H,(H3,15,16).
What are the key properties of 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide has a molecular weight of 291.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 43658616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).