6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one

C17H17N5O2S — CID 3620739

IUPAC6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H17N5O2S/c23-15-14(11-18-7-4-9-21-10-8-19-12-21)16(24)22(17(25)20-15)13-5-2-1-3-6-13/h1-3,5-6,8,10-12,24H,4,7,9H2,(H,20,23,25)/b18-11+
InChIKeyPAYDVBNXWDIXCN-WOJGMQOQSA-N
MW355.42 g/mol
LogP2.31
Rot. Bonds6

About 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3620739) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3620739
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H17N5O2S/c23-15-14(11-18-7-4-9-21-10-8-19-12-21)16(24)22(17(25)20-15)13-5-2-1-3-6-13/h1-3,5-6,8,10-12,24H,4,7,9H2,(H,20,23,25)/b18-11+
InChIKeyPAYDVBNXWDIXCN-WOJGMQOQSA-N
XLogP2.31
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one (CID 3620739) is 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PAYDVBNXWDIXCN-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-15-14(11-18-7-4-9-21-10-8-19-12-21)16(24)22(17(25)20-15)13-5-2-1-3-6-13/h1-3,5-6,8,10-12,24H,4,7,9H2,(H,20,23,25)/b18-11+.
What are the key properties of 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 355.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)-1-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3620739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).