2-(2-nitrophenyl)sulfanylbenzenecarboximidamide

C13H11N3O2S — CID 43439407

IUPAC2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O2S/c14-13(15)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)16(17)18/h1-8H,(H3,14,15)
InChIKeyMDSDVJCXDSDENM-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide

2-(2-nitrophenyl)sulfanylbenzenecarboximidamide (PubChem CID 43439407) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
PubChem CID43439407
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O2S/c14-13(15)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)16(17)18/h1-8H,(H3,14,15)
InChIKeyMDSDVJCXDSDENM-UHFFFAOYSA-N
XLogP3.03
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.03
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-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81285962
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177
2-(2-nitrophenoxy)pyridine-3-carboximidamide
CID 54915747
2-(2-nitrophenoxy)pyridine-3-carboximidamide;hydrochloride
CID 82240737
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
4-fluoro-2-nitrobenzenecarboximidamide
CID 53404311
3-(2-nitrophenyl)-3-sulfanylidenepropanimidamide
CID 21271849
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide (CID 43439407) is 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccccc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is MDSDVJCXDSDENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-13(15)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)16(17)18/h1-8H,(H3,14,15).
What are the key properties of 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide?
2-(2-nitrophenyl)sulfanylbenzenecarboximidamide has a molecular weight of 273.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 43439407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).