2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide

C11H15N5OS — CID 107547470

IUPAC2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
SMILESCCC1C(=O)NCCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H15N5OS/c1-2-8-10(17)13-5-6-16(8)11-14-4-3-7(15-11)9(12)18/h3-4,8H,2,5-6H2,1H3,(H2,12,18)(H,13,17)
InChIKeyVOWJOAFASJOPOH-UHFFFAOYSA-N
MW265.34 g/mol
LogP-0.17
Rot. Bonds3

About 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide

2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide (PubChem CID 107547470) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
PubChem CID107547470
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
SMILESCCC1C(=O)NCCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H15N5OS/c1-2-8-10(17)13-5-6-16(8)11-14-4-3-7(15-11)9(12)18/h3-4,8H,2,5-6H2,1H3,(H2,12,18)(H,13,17)
InChIKeyVOWJOAFASJOPOH-UHFFFAOYSA-N
XLogP-0.17
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide (CID 107547470) is 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide is CCC1C(=O)NCCN1c1nccc(C(N)=S)n1.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide?
The InChIKey is VOWJOAFASJOPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-2-8-10(17)13-5-6-16(8)11-14-4-3-7(15-11)9(12)18/h3-4,8H,2,5-6H2,1H3,(H2,12,18)(H,13,17).
What are the key properties of 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide?
2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide has a molecular weight of 265.34 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).