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'}

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Related Compounds

5-(2-ethyl-3-oxopiperazin-1-yl)pyridine-2-carbothioamide
CID 113320934
2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
CID 63604908
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511882
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
4-(4-methylpyrimidin-2-yl)-3-propylpiperazin-2-one
CID 75482794
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one
CID 106998920
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
2-amino-5-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 63604254
4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazin-2-one
CID 55215774

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).