5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C11H18N2OS — CID 3063171

IUPAC5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCc1c(CCC)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H18N2OS/c1-3-5-7-8-9(6-4-2)12-11(15)13-10(8)14/h3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyVURDXXXEUABMQP-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.73
Rot. Bonds5

About 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3063171) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3063171
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCc1c(CCC)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H18N2OS/c1-3-5-7-8-9(6-4-2)12-11(15)13-10(8)14/h3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyVURDXXXEUABMQP-UHFFFAOYSA-N
XLogP2.73
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 3063171) is 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCc1c(CCC)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VURDXXXEUABMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-5-7-8-9(6-4-2)12-11(15)13-10(8)14/h3-7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 226.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3063171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).