N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

C14H12N4O3S — CID 6865978

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O3S/c19-13(10-22-14-6-1-2-7-15-14)17-16-9-11-4-3-5-12(8-11)18(20)21/h1-9H,10H2,(H,17,19)/b16-9+
InChIKeyDKDKDNMWXYJOBI-CXUHLZMHSA-N
MW316.34 g/mol
LogP2.23
Rot. Bonds6

About N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 6865978) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
PubChem CID6865978
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O3S/c19-13(10-22-14-6-1-2-7-15-14)17-16-9-11-4-3-5-12(8-11)18(20)21/h1-9H,10H2,(H,17,19)/b16-9+
InChIKeyDKDKDNMWXYJOBI-CXUHLZMHSA-N
XLogP2.23
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (CID 6865978) is N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is DKDKDNMWXYJOBI-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-13(10-22-14-6-1-2-7-15-14)17-16-9-11-4-3-5-12(8-11)18(20)21/h1-9H,10H2,(H,17,19)/b16-9+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 316.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 6865978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).