2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione

C9H12N2OS — CID 106476379

IUPAC2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CC2CCCO2)[nH]1
InChIInChI=1S/C9H12N2OS/c13-9-3-4-10-8(11-9)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2,(H,10,11,13)
InChIKeyJFRKGWLZAVOEOI-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.86
Rot. Bonds2

About 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione

2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476379) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476379
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CC2CCCO2)[nH]1
InChIInChI=1S/C9H12N2OS/c13-9-3-4-10-8(11-9)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2,(H,10,11,13)
InChIKeyJFRKGWLZAVOEOI-UHFFFAOYSA-N
XLogP1.86
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione (CID 106476379) is 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione is S=c1ccnc(CC2CCCO2)[nH]1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is JFRKGWLZAVOEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c13-9-3-4-10-8(11-9)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2,(H,10,11,13).
What are the key properties of 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione?
2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 196.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).