4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide

C9H13N3O2S — CID 63800844

IUPAC4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide
SMILESCn1ccc(=O)n(CCCC(N)=S)c1=O
InChIInChI=1S/C9H13N3O2S/c1-11-6-4-8(13)12(9(11)14)5-2-3-7(10)15/h4,6H,2-3,5H2,1H3,(H2,10,15)
InChIKeyBYNLZVKWTMFDHR-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.39
Rot. Bonds4

About 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide

4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide (PubChem CID 63800844) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide
PubChem CID63800844
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide
SMILESCn1ccc(=O)n(CCCC(N)=S)c1=O
InChIInChI=1S/C9H13N3O2S/c1-11-6-4-8(13)12(9(11)14)5-2-3-7(10)15/h4,6H,2-3,5H2,1H3,(H2,10,15)
InChIKeyBYNLZVKWTMFDHR-UHFFFAOYSA-N
XLogP-0.39
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.39
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-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide?
The IUPAC name of 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide (CID 63800844) is 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide.
What is the SMILES notation for 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide?
The canonical SMILES for 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide is Cn1ccc(=O)n(CCCC(N)=S)c1=O.
What is the InChIKey of 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide?
The InChIKey is BYNLZVKWTMFDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-11-6-4-8(13)12(9(11)14)5-2-3-7(10)15/h4,6H,2-3,5H2,1H3,(H2,10,15).
What are the key properties of 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide?
4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide has a molecular weight of 227.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide is sourced from PubChem (CID 63800844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).