1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one

C11H17ClN2OS — CID 21438896

IUPAC1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(Cl)c(CCC)c(=O)[nH]c1=S
InChIInChI=1S/C11H17ClN2OS/c1-3-5-7-14-9(12)8(6-4-2)10(15)13-11(14)16/h3-7H2,1-2H3,(H,13,15,16)
InChIKeyQXMWEOAPYKVWRO-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.31
Rot. Bonds5

About 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one

1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 21438896) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one
PubChem CID21438896
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(Cl)c(CCC)c(=O)[nH]c1=S
InChIInChI=1S/C11H17ClN2OS/c1-3-5-7-14-9(12)8(6-4-2)10(15)13-11(14)16/h3-7H2,1-2H3,(H,13,15,16)
InChIKeyQXMWEOAPYKVWRO-UHFFFAOYSA-N
XLogP3.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.31
H-Bond Donors ≤ 51
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 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one (CID 21438896) is 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one is CCCCn1c(Cl)c(CCC)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QXMWEOAPYKVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-3-5-7-14-9(12)8(6-4-2)10(15)13-11(14)16/h3-7H2,1-2H3,(H,13,15,16).
What are the key properties of 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 260.79 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 21438896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).