3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide

C13H9F2N3O2S — CID 81285962

IUPAC3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(Sc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H9F2N3O2S/c14-8-5-7(13(16)17)6-9(15)12(8)21-11-4-2-1-3-10(11)18(19)20/h1-6H,(H3,16,17)
InChIKeyLSTXVPSMPUCCNA-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.31
Rot. Bonds4

About 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide

3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide (PubChem CID 81285962) has the molecular formula C13H9F2N3O2S and a molecular weight of 309.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
PubChem CID81285962
Molecular FormulaC13H9F2N3O2S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(Sc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H9F2N3O2S/c14-8-5-7(13(16)17)6-9(15)12(8)21-11-4-2-1-3-10(11)18(19)20/h1-6H,(H3,16,17)
InChIKeyLSTXVPSMPUCCNA-UHFFFAOYSA-N
XLogP3.31
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.31
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

2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43439407
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81294523
2-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
4-fluoro-2-nitrobenzenecarboximidamide
CID 53404311
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177
(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370294
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
6-(2-nitrophenoxy)pyridine-3-carboximidamide
CID 54915069
3,5-difluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 115383047
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
CID 69238113

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide (CID 81285962) is 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(Sc2ccccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is LSTXVPSMPUCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2S/c14-8-5-7(13(16)17)6-9(15)12(8)21-11-4-2-1-3-10(11)18(19)20/h1-6H,(H3,16,17).
What are the key properties of 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide has a molecular weight of 309.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 81285962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).