5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate

C11H6N4O3S — CID 136682879

IUPAC5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate
SMILES[NH+]#Cc1c(-c2cccc([N+](=O)[O-])c2)nc([S-])[nH]c1=O
InChIInChI=1S/C11H6N4O3S/c12-5-8-9(13-11(19)14-10(8)16)6-2-1-3-7(4-6)15(17)18/h1-4H,(H2,13,14,16,19)
InChIKeyHRATXUVVFNNZQH-UHFFFAOYSA-N
MW274.26 g/mol
LogP-0.63
Rot. Bonds2

About 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate

5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate (PubChem CID 136682879) has the molecular formula C11H6N4O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Name5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate
PubChem CID136682879
Molecular FormulaC11H6N4O3S
Molecular Weight274.26 g/mol
Exact Mass274.02
IUPAC Name5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate
SMILES[NH+]#Cc1c(-c2cccc([N+](=O)[O-])c2)nc([S-])[nH]c1=O
InChIInChI=1S/C11H6N4O3S/c12-5-8-9(13-11(19)14-10(8)16)6-2-1-3-7(4-6)15(17)18/h1-4H,(H2,13,14,16,19)
InChIKeyHRATXUVVFNNZQH-UHFFFAOYSA-N
XLogP-0.63
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate?
The IUPAC name of 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate (CID 136682879) is 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate is [NH+]#Cc1c(-c2cccc([N+](=O)[O-])c2)nc([S-])[nH]c1=O.
What is the InChIKey of 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate?
The InChIKey is HRATXUVVFNNZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O3S/c12-5-8-9(13-11(19)14-10(8)16)6-2-1-3-7(4-6)15(17)18/h1-4H,(H2,13,14,16,19).
What are the key properties of 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate?
5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate has a molecular weight of 274.26 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azaniumylidynemethyl)-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 136682879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).