2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide

C8H11N3OS — CID 24696468

IUPAC2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide
SMILESCc1cc(C)n(CC(N)=S)c(=O)n1
InChIInChI=1S/C8H11N3OS/c1-5-3-6(2)11(4-7(9)13)8(12)10-5/h3H,4H2,1-2H3,(H2,9,13)
InChIKeyJJEYOHTVRFXESK-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.15
Rot. Bonds2

About 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide (PubChem CID 24696468) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide
PubChem CID24696468
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide
SMILESCc1cc(C)n(CC(N)=S)c(=O)n1
InChIInChI=1S/C8H11N3OS/c1-5-3-6(2)11(4-7(9)13)8(12)10-5/h3H,4H2,1-2H3,(H2,9,13)
InChIKeyJJEYOHTVRFXESK-UHFFFAOYSA-N
XLogP0.15
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide?
The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide (CID 24696468) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide?
The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide is Cc1cc(C)n(CC(N)=S)c(=O)n1.
What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide?
The InChIKey is JJEYOHTVRFXESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-5-3-6(2)11(4-7(9)13)8(12)10-5/h3H,4H2,1-2H3,(H2,9,13).
What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide?
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide has a molecular weight of 197.26 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide is sourced from PubChem (CID 24696468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).