N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide

C12H9N5O5S — CID 4516401

IUPACN-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1c(O)[nH]c(=S)[nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N5O5S/c18-9(6-1-3-7(4-2-6)17(21)22)16-13-5-8-10(19)14-12(23)15-11(8)20/h1-5H,(H,16,18)(H3,14,15,19,20,23)
InChIKeyFZWYSXVDYWBGQD-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.81
Rot. Bonds4

About N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide

N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 4516401) has the molecular formula C12H9N5O5S and a molecular weight of 335.30 g/mol. Its IUPAC name is N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide
PubChem CID4516401
Molecular FormulaC12H9N5O5S
Molecular Weight335.30 g/mol
Exact Mass335.03
IUPAC NameN-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1c(O)[nH]c(=S)[nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9N5O5S/c18-9(6-1-3-7(4-2-6)17(21)22)16-13-5-8-10(19)14-12(23)15-11(8)20/h1-5H,(H,16,18)(H3,14,15,19,20,23)
InChIKeyFZWYSXVDYWBGQD-UHFFFAOYSA-N
XLogP0.81
TPSA153.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.81
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
CID 137069407
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-nitrobenzamide
CID 136832455
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
N-[(Z)-cyclohexen-1-ylmethylideneamino]-4-nitrobenzamide
CID 42065755
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide (CID 4516401) is N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide is O=C(NN=Cc1c(O)[nH]c(=S)[nH]c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is FZWYSXVDYWBGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O5S/c18-9(6-1-3-7(4-2-6)17(21)22)16-13-5-8-10(19)14-12(23)15-11(8)20/h1-5H,(H,16,18)(H3,14,15,19,20,23).
What are the key properties of N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide?
N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 335.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 4516401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).