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

C16H17N3O2S — CID 3649150

IUPAC1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-10(11-5-3-2-4-6-11)17-9-13-14(20)18-16(22)19(15(13)21)12-7-8-12/h2-6,9-10,12,21H,7-8H2,1H3,(H,18,20,22)/b17-9+
InChIKeyACMCYFXDDZEUIA-RQZCQDPDSA-N
MW315.40 g/mol
LogP3.13
Rot. Bonds4

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

1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3649150) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3649150
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H17N3O2S/c1-10(11-5-3-2-4-6-11)17-9-13-14(20)18-16(22)19(15(13)21)12-7-8-12/h2-6,9-10,12,21H,7-8H2,1H3,(H,18,20,22)/b17-9+
InChIKeyACMCYFXDDZEUIA-RQZCQDPDSA-N
XLogP3.13
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.13
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-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3649150) is 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is CC(/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ACMCYFXDDZEUIA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(11-5-3-2-4-6-11)17-9-13-14(20)18-16(22)19(15(13)21)12-7-8-12/h2-6,9-10,12,21H,7-8H2,1H3,(H,18,20,22)/b17-9+.
What are the key properties of 1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-cyclopropyl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 315.40 g/mol, XLogP of 3.13, 4 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-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3649150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).