6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one

C20H16Cl2N8O3S2 — CID 87675293

About 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 87675293) has the molecular formula C20H16Cl2N8O3S2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 87675293
• Molecular Formula: C20H16Cl2N8O3S2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.02
• IUPAC Name: 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
• SMILES: Nc1c(N)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.Nc1c(N=O)c(=O)[nH]c(=S)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C10H7ClN4O2S.C10H9ClN4OS/c11-5-1-3-6(4-2-5)15-8(12)7(14-17)9(16)13-10(15)18;11-5-1-3-6(4-2-5)15-8(13)7(12)9(16)14-10(15)17/h1-4H,12H2,(H,13,16,18);1-4H,12-13H2,(H,14,16,17)
• InChIKey: ZTKJYGDGOAXDRW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 183.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one (CID 87675293) is 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one is Nc1c(N)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.Nc1c(N=O)c(=O)[nH]c(=S)n1-c1ccc(Cl)cc1.

What is the InChIKey of 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?

The InChIKey is ZTKJYGDGOAXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O2S.C10H9ClN4OS/c11-5-1-3-6(4-2-5)15-8(12)7(14-17)9(16)13-10(15)18;11-5-1-3-6(4-2-5)15-8(13)7(12)9(16)14-10(15)17/h1-4H,12H2,(H,13,16,18);1-4H,12-13H2,(H,14,16,17).

What are the key properties of 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one?

6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 551.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 87675293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).