4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide

C11H17N3O2S — CID 63800853

IUPAC4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide
SMILESCCCn1ccc(=O)n(CCCC(N)=S)c1=O
InChIInChI=1S/C11H17N3O2S/c1-2-6-13-8-5-10(15)14(11(13)16)7-3-4-9(12)17/h5,8H,2-4,6-7H2,1H3,(H2,12,17)
InChIKeyQOFHMSUESARWFA-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.49
Rot. Bonds6

About 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide

4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide (PubChem CID 63800853) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide
PubChem CID63800853
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide
SMILESCCCn1ccc(=O)n(CCCC(N)=S)c1=O
InChIInChI=1S/C11H17N3O2S/c1-2-6-13-8-5-10(15)14(11(13)16)7-3-4-9(12)17/h5,8H,2-4,6-7H2,1H3,(H2,12,17)
InChIKeyQOFHMSUESARWFA-UHFFFAOYSA-N
XLogP0.49
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide?
The IUPAC name of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide (CID 63800853) is 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide.
What is the SMILES notation for 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide?
The canonical SMILES for 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide is CCCn1ccc(=O)n(CCCC(N)=S)c1=O.
What is the InChIKey of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide?
The InChIKey is QOFHMSUESARWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-6-13-8-5-10(15)14(11(13)16)7-3-4-9(12)17/h5,8H,2-4,6-7H2,1H3,(H2,12,17).
What are the key properties of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide?
4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide has a molecular weight of 255.34 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide is sourced from PubChem (CID 63800853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).