2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione

C9H12N2OS — CID 131014942

IUPAC2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione
SMILESCC1CCC(c2nccc(=S)[nH]2)O1
InChIInChI=1S/C9H12N2OS/c1-6-2-3-7(12-6)9-10-5-4-8(13)11-9/h4-7H,2-3H2,1H3,(H,10,11,13)
InChIKeyMCJLMMOSPNIBPP-UHFFFAOYSA-N
MW196.28 g/mol
LogP2.38
Rot. Bonds1

About 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione

2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 131014942) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione
PubChem CID131014942
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione
SMILESCC1CCC(c2nccc(=S)[nH]2)O1
InChIInChI=1S/C9H12N2OS/c1-6-2-3-7(12-6)9-10-5-4-8(13)11-9/h4-7H,2-3H2,1H3,(H,10,11,13)
InChIKeyMCJLMMOSPNIBPP-UHFFFAOYSA-N
XLogP2.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-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 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione (CID 131014942) is 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione is CC1CCC(c2nccc(=S)[nH]2)O1.
What is the InChIKey of 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is MCJLMMOSPNIBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-6-2-3-7(12-6)9-10-5-4-8(13)11-9/h4-7H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione?
2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 196.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyloxolan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 131014942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).