1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C14H14N4O2S — CID 3831728

IUPAC1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C14H14N4O2S/c19-12-11(8-16-7-9-2-1-5-15-6-9)13(20)18(10-3-4-10)14(21)17-12/h1-2,5-6,8,10,20H,3-4,7H2,(H,17,19,21)/b16-8+
InChIKeyOKFPWDBWISRYJS-LZYBPNLTSA-N
MW302.36 g/mol
LogP1.96
Rot. Bonds4

About 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3831728) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3831728
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C14H14N4O2S/c19-12-11(8-16-7-9-2-1-5-15-6-9)13(20)18(10-3-4-10)14(21)17-12/h1-2,5-6,8,10,20H,3-4,7H2,(H,17,19,21)/b16-8+
InChIKeyOKFPWDBWISRYJS-LZYBPNLTSA-N
XLogP1.96
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3831728) is 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Cc1cccnc1.
What is the InChIKey of 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OKFPWDBWISRYJS-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H14N4O2S/c19-12-11(8-16-7-9-2-1-5-15-6-9)13(20)18(10-3-4-10)14(21)17-12/h1-2,5-6,8,10,20H,3-4,7H2,(H,17,19,21)/b16-8+.
What are the key properties of 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 302.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3831728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).