3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide

C8H11N3O2S — CID 63800675

IUPAC3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide
SMILESCn1ccc(=O)n(CCC(N)=S)c1=O
InChIInChI=1S/C8H11N3O2S/c1-10-4-3-7(12)11(8(10)13)5-2-6(9)14/h3-4H,2,5H2,1H3,(H2,9,14)
InChIKeyKUNSDMQXTWZJGW-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.78
Rot. Bonds3

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

3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide (PubChem CID 63800675) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide
PubChem CID63800675
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide
SMILESCn1ccc(=O)n(CCC(N)=S)c1=O
InChIInChI=1S/C8H11N3O2S/c1-10-4-3-7(12)11(8(10)13)5-2-6(9)14/h3-4H,2,5H2,1H3,(H2,9,14)
InChIKeyKUNSDMQXTWZJGW-UHFFFAOYSA-N
XLogP-0.78
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-2,6-dioxopyrimidin-1-yl)butanethioamide
CID 63800844
2,2-dimethyl-5-(3-methyl-2,6-dioxopyrimidin-1-yl)pentanethioamide
CID 65259904
hydrazinyl 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 66339527
4-(2,6-dioxo-3-propylpyrimidin-1-yl)butanethioamide
CID 63800853
3-(3-hydroxy-2-methylpropyl)-1-methylpyrimidine-2,4-dione
CID 115870960
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
N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 63810281
3-(2-ethylsulfanylethyl)-1-methylpyrimidine-2,4-dione
CID 115865604
1,3-dimethylpyrimidine-2,4-dione;hydrate
CID 22352949
1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrimidine-2,4-dione
CID 112547602
3-(2-azidoethyl)-1-methylpyrimidine-2,4-dione
CID 63801377

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide (CID 63800675) is 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide is Cn1ccc(=O)n(CCC(N)=S)c1=O.
What is the InChIKey of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide?
The InChIKey is KUNSDMQXTWZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-10-4-3-7(12)11(8(10)13)5-2-6(9)14/h3-4H,2,5H2,1H3,(H2,9,14).
What are the key properties of 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide?
3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide has a molecular weight of 213.26 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanethioamide is sourced from PubChem (CID 63800675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).