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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide
CID 63800675
4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide
CID 63800853
2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide
CID 65259904
1-methyl-3-[3-(propylamino)propyl]pyrimidine-2,4-dione
CID 63811354
hydrazinyl 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 66339527
3-(3-hydroxy-2-methylpropyl)-1-methylpyrimidine-2,4-dione
CID 115870960
3-[3-(2-methoxyethylamino)propyl]-1-methylpyrimidine-2,4-dione
CID 63812509
4-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63881137
2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
CID 63801196
3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione
CID 115865604
4-(6-oxopyridazin-1-yl)butanethioamide
CID 62851195
1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrimidine-2,4-dione
CID 112547602

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).