1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C16H17N3O2S — CID 4551956

IUPAC1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/CCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c20-14-13(10-17-9-8-11-4-2-1-3-5-11)15(21)19(12-6-7-12)16(22)18-14/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+
InChIKeyGYBYDSKLVBWIID-LICLKQGHSA-N
MW315.40 g/mol
LogP2.61
Rot. Bonds5

About 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 4551956) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID4551956
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/CCc1ccccc1
InChIInChI=1S/C16H17N3O2S/c20-14-13(10-17-9-8-11-4-2-1-3-5-11)15(21)19(12-6-7-12)16(22)18-14/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+
InChIKeyGYBYDSKLVBWIID-LICLKQGHSA-N
XLogP2.61
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 4551956) is 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/CCc1ccccc1.
What is the InChIKey of 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GYBYDSKLVBWIID-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-14-13(10-17-9-8-11-4-2-1-3-5-11)15(21)19(12-6-7-12)16(22)18-14/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+.
What are the key properties of 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4551956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).