N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

C13H11N5O3S — CID 5341517

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3S/c19-12(9-22-13-14-6-3-7-15-13)17-16-8-10-4-1-2-5-11(10)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyQJNGYQVKFDZIPX-LZYBPNLTSA-N
MW317.33 g/mol
LogP1.63
Rot. Bonds6

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

N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 5341517) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID5341517
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3S/c19-12(9-22-13-14-6-3-7-15-13)17-16-8-10-4-1-2-5-11(10)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyQJNGYQVKFDZIPX-LZYBPNLTSA-N
XLogP1.63
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (CID 5341517) is N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is QJNGYQVKFDZIPX-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H11N5O3S/c19-12(9-22-13-14-6-3-7-15-13)17-16-8-10-4-1-2-5-11(10)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 317.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 5341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).