6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

C9H13N3OS — CID 82457583

IUPAC6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCNc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C9H13N3OS/c1-10-7-5-8(14)12-9(11-7)6-3-2-4-13-6/h5-6H,2-4H2,1H3,(H2,10,11,12,14)
InChIKeyAASXKEQNWFQMAD-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.03
Rot. Bonds2

About 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 82457583) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID82457583
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCNc1cc(=S)nc(C2CCCO2)[nH]1
InChIInChI=1S/C9H13N3OS/c1-10-7-5-8(14)12-9(11-7)6-3-2-4-13-6/h5-6H,2-4H2,1H3,(H2,10,11,12,14)
InChIKeyAASXKEQNWFQMAD-UHFFFAOYSA-N
XLogP2.03
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione 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 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (CID 82457583) is 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is CNc1cc(=S)nc(C2CCCO2)[nH]1.
What is the InChIKey of 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is AASXKEQNWFQMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-10-7-5-8(14)12-9(11-7)6-3-2-4-13-6/h5-6H,2-4H2,1H3,(H2,10,11,12,14).
What are the key properties of 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 211.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).