1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine

C6H6N6O4S — CID 135498182

IUPAC1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine
SMILES[H]/N=C(/N=Cc1c(O)[nH]c(=S)[nH]c1=O)N[N+](=O)[O-]
InChIInChI=1S/C6H6N6O4S/c7-5(11-12(15)16)8-1-2-3(13)9-6(17)10-4(2)14/h1H,(H2,7,11)(H3,9,10,13,14,17)
InChIKeyYCIPPVMXJOTHSU-UHFFFAOYSA-N
MW258.22 g/mol
LogP-0.73
Rot. Bonds2

About 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine

1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine (PubChem CID 135498182) has the molecular formula C6H6N6O4S and a molecular weight of 258.22 g/mol. Its IUPAC name is 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine.

Molecular Properties

Compound Name1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine
PubChem CID135498182
Molecular FormulaC6H6N6O4S
Molecular Weight258.22 g/mol
Exact Mass258.02
IUPAC Name1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine
SMILES[H]/N=C(/N=Cc1c(O)[nH]c(=S)[nH]c1=O)N[N+](=O)[O-]
InChIInChI=1S/C6H6N6O4S/c7-5(11-12(15)16)8-1-2-3(13)9-6(17)10-4(2)14/h1H,(H2,7,11)(H3,9,10,13,14,17)
InChIKeyYCIPPVMXJOTHSU-UHFFFAOYSA-N
XLogP-0.73
TPSA160.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine?
The IUPAC name of 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine (CID 135498182) is 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine.
What is the SMILES notation for 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine?
The canonical SMILES for 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine is [H]/N=C(/N=Cc1c(O)[nH]c(=S)[nH]c1=O)N[N+](=O)[O-].
What is the InChIKey of 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine?
The InChIKey is YCIPPVMXJOTHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O4S/c7-5(11-12(15)16)8-1-2-3(13)9-6(17)10-4(2)14/h1H,(H2,7,11)(H3,9,10,13,14,17).
What are the key properties of 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine?
1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine has a molecular weight of 258.22 g/mol, XLogP of -0.73, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine is sourced from PubChem (CID 135498182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).