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

C13H11N5O3S — CID 6896490

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O3S/c19-12(9-22-13-14-5-2-6-15-13)17-16-8-10-3-1-4-11(7-10)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyFQHDBVWHUOTNPS-LZYBPNLTSA-N
MW317.33 g/mol
LogP1.63
Rot. Bonds6

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

N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 6896490) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID6896490
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O3S/c19-12(9-22-13-14-5-2-6-15-13)17-16-8-10-3-1-4-11(7-10)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+
InChIKeyFQHDBVWHUOTNPS-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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Related Compounds

4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
N'-[(E)-(2-nitrophenyl)methylidene]-2-(pyrimidin-2-ylsulfanyl)acetohydrazide
CID 5341517
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(E)-pyridin-3-ylmethylidene]acetohydrazide
CID 6896559
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(1E)-1-(3-nitrophenyl)ethylidene]acetohydrazide
CID 5450232
N'-[(E)-(3-nitrophenyl)methylidene]-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 6865978
N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 9104680
(Pyrimidin-2-ylsulfanyl)-acetic acid [1-(3,5-dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-hydrazide
CID 9564427
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(1E)-1-(4-nitrophenyl)ethylidene]acetohydrazide
CID 5521883
(E)-2-((4,6-dimethylpyrimidin-2-yl)thio)-N'-((1-(3-(trifluoromethyl)phenyl)-1H-pyrrol-2-yl)methylene)acetohydrazide
CID 9618871
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6867321
Acetic acid, ((7-amino-(1,2,4)triazolo(1,5-c)pyrimidin-5-yl)thio)-, ((4-nitrophenyl)methylene)hydrazide
CID 9588780
Benzaldehyde, 4-nitro-, (6-methyl-2-((1-methylethyl)thio)-4-pyrimidinyl)hydrazone
CID 9588905

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (CID 6896490) is N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is FQHDBVWHUOTNPS-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H11N5O3S/c19-12(9-22-13-14-5-2-6-15-13)17-16-8-10-3-1-4-11(7-10)18(20)21/h1-8H,9H2,(H,17,19)/b16-8+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(E)-(3-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)-(3-nitrophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 6896490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).