3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C11H13N3OS — CID 3244951

IUPAC3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c2ncccc2c1=O
InChIInChI=1S/C11H13N3OS/c1-2-3-7-14-10(15)8-5-4-6-12-9(8)13-11(14)16/h4-6H,2-3,7H2,1H3,(H,12,13,16)
InChIKeyHYXPNXSWIJJMLB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.25
Rot. Bonds3

About 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 3244951) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID3244951
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c2ncccc2c1=O
InChIInChI=1S/C11H13N3OS/c1-2-3-7-14-10(15)8-5-4-6-12-9(8)13-11(14)16/h4-6H,2-3,7H2,1H3,(H,12,13,16)
InChIKeyHYXPNXSWIJJMLB-UHFFFAOYSA-N
XLogP2.25
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 3244951) is 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is CCCCn1c(=S)[nH]c2ncccc2c1=O.
What is the InChIKey of 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HYXPNXSWIJJMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-3-7-14-10(15)8-5-4-6-12-9(8)13-11(14)16/h4-6H,2-3,7H2,1H3,(H,12,13,16).
What are the key properties of 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 235.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3244951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).