6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C11H17N3OS — CID 2137936

IUPAC6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16)
InChIKeyPFVFVDWQRIMZSF-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.59
Rot. Bonds3

About 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 2137936) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID2137936
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16)
InChIKeyPFVFVDWQRIMZSF-UHFFFAOYSA-N
XLogP1.59
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 2137936) is 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PFVFVDWQRIMZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-2-3-5-14-6-4-9-8(7-14)10(15)13-11(16)12-9/h2-7H2,1H3,(H2,12,13,15,16).
What are the key properties of 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 239.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 2137936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).