3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide

C9H13N3OS — CID 24692840

IUPAC3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide
SMILESCc1cc(C)n(CCC(N)=S)c(=O)n1
InChIInChI=1S/C9H13N3OS/c1-6-5-7(2)12(9(13)11-6)4-3-8(10)14/h5H,3-4H2,1-2H3,(H2,10,14)
InChIKeyGNLBCSYPYGEINV-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.54
Rot. Bonds3

About 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide

3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide (PubChem CID 24692840) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide
PubChem CID24692840
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide
SMILESCc1cc(C)n(CCC(N)=S)c(=O)n1
InChIInChI=1S/C9H13N3OS/c1-6-5-7(2)12(9(13)11-6)4-3-8(10)14/h5H,3-4H2,1-2H3,(H2,10,14)
InChIKeyGNLBCSYPYGEINV-UHFFFAOYSA-N
XLogP0.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.54
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 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide?
The IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide (CID 24692840) is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide?
The canonical SMILES for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide is Cc1cc(C)n(CCC(N)=S)c(=O)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide?
The InChIKey is GNLBCSYPYGEINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-6-5-7(2)12(9(13)11-6)4-3-8(10)14/h5H,3-4H2,1-2H3,(H2,10,14).
What are the key properties of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide?
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanethioamide is sourced from PubChem (CID 24692840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).