2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide

C12H19N5O2S — CID 136973229

IUPAC2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide
SMILESCOc1c(N2CCN(C(C)C(N)=S)CC2)nc[nH]c1=O
InChIInChI=1S/C12H19N5O2S/c1-8(10(13)20)16-3-5-17(6-4-16)11-9(19-2)12(18)15-7-14-11/h7-8H,3-6H2,1-2H3,(H2,13,20)(H,14,15,18)
InChIKeyCWWVZKSFNHWNJJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.42
Rot. Bonds4

About 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide

2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide (PubChem CID 136973229) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide
PubChem CID136973229
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide
SMILESCOc1c(N2CCN(C(C)C(N)=S)CC2)nc[nH]c1=O
InChIInChI=1S/C12H19N5O2S/c1-8(10(13)20)16-3-5-17(6-4-16)11-9(19-2)12(18)15-7-14-11/h7-8H,3-6H2,1-2H3,(H2,13,20)(H,14,15,18)
InChIKeyCWWVZKSFNHWNJJ-UHFFFAOYSA-N
XLogP-0.42
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide 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

5-methoxy-4-(4-propan-2-ylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 137009197
4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136972830
4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979735
4-[4-(1-aminoethyl)piperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136958232
5-methoxy-4-(4-oxopiperidin-1-yl)-1H-pyrimidin-6-one
CID 136973276
4-(4-acetylpiperidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136973295
4-(3-hydroxyazetidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979674
4-(3-hydroxy-3-methylazetidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979708
5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 137009772
4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
5-methoxy-4-(4-propylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009463
N-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]acetamide
CID 137009944

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide (CID 136973229) is 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide is COc1c(N2CCN(C(C)C(N)=S)CC2)nc[nH]c1=O.
What is the InChIKey of 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide?
The InChIKey is CWWVZKSFNHWNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-8(10(13)20)16-3-5-17(6-4-16)11-9(19-2)12(18)15-7-14-11/h7-8H,3-6H2,1-2H3,(H2,13,20)(H,14,15,18).
What are the key properties of 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide?
2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide has a molecular weight of 297.38 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 136973229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).