N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine

C13H13N3O3S — CID 6900552

IUPACN-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine
SMILESCN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O3S/c1-15(2)14-9-10-7-8-13(19-10)20-12-6-4-3-5-11(12)16(17)18/h3-9H,1-2H3/b14-9+
InChIKeyVTXLGLYUSHZADG-NTEUORMPSA-N
MW291.33 g/mol
LogP3.23
Rot. Bonds5

About N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine

N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine (PubChem CID 6900552) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine
PubChem CID6900552
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine
SMILESCN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O3S/c1-15(2)14-9-10-7-8-13(19-10)20-12-6-4-3-5-11(12)16(17)18/h3-9H,1-2H3/b14-9+
InChIKeyVTXLGLYUSHZADG-NTEUORMPSA-N
XLogP3.23
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine?
The IUPAC name of N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine (CID 6900552) is N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine.
What is the SMILES notation for N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine?
The canonical SMILES for N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine is CN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine?
The InChIKey is VTXLGLYUSHZADG-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-15(2)14-9-10-7-8-13(19-10)20-12-6-4-3-5-11(12)16(17)18/h3-9H,1-2H3/b14-9+.
What are the key properties of N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine?
N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine has a molecular weight of 291.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[5-(2-nitrophenyl)sulfanylfuran-2-yl]methylideneamino]methanamine is sourced from PubChem (CID 6900552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).