2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide

C10H15N5OS — CID 136973223

IUPAC2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C10H15N5OS/c11-8(17)6-14-1-3-15(4-2-14)9-5-10(16)13-7-12-9/h5,7H,1-4,6H2,(H2,11,17)(H,12,13,16)
InChIKeyRXPWTORRHCVNFA-UHFFFAOYSA-N
MW253.33 g/mol
LogP-0.82
Rot. Bonds3

About 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide

2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide (PubChem CID 136973223) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
PubChem CID136973223
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C10H15N5OS/c11-8(17)6-14-1-3-15(4-2-14)9-5-10(16)13-7-12-9/h5,7H,1-4,6H2,(H2,11,17)(H,12,13,16)
InChIKeyRXPWTORRHCVNFA-UHFFFAOYSA-N
XLogP-0.82
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide 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-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide (CID 136973223) is 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is RXPWTORRHCVNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c11-8(17)6-14-1-3-15(4-2-14)9-5-10(16)13-7-12-9/h5,7H,1-4,6H2,(H2,11,17)(H,12,13,16).
What are the key properties of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide?
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 253.33 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 136973223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).