3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide

C13H15N7S — CID 62684609

IUPAC3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H15N7S/c14-11(21)10-12(16-5-4-15-10)19-6-8-20(9-7-19)13-17-2-1-3-18-13/h1-5H,6-9H2,(H2,14,21)
InChIKeyAWTHVVVCXKQDMH-UHFFFAOYSA-N
MW301.38 g/mol
LogP0.23
Rot. Bonds3

About 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide

3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide (PubChem CID 62684609) has the molecular formula C13H15N7S and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide
PubChem CID62684609
Molecular FormulaC13H15N7S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H15N7S/c14-11(21)10-12(16-5-4-15-10)19-6-8-20(9-7-19)13-17-2-1-3-18-13/h1-5H,6-9H2,(H2,14,21)
InChIKeyAWTHVVVCXKQDMH-UHFFFAOYSA-N
XLogP0.23
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-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 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide (CID 62684609) is 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide is NC(=S)c1nccnc1N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide?
The InChIKey is AWTHVVVCXKQDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7S/c14-11(21)10-12(16-5-4-15-10)19-6-8-20(9-7-19)13-17-2-1-3-18-13/h1-5H,6-9H2,(H2,14,21).
What are the key properties of 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide?
3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide has a molecular weight of 301.38 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 62684609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).