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

C10H14N2OS — CID 106476321

IUPAC2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CC2CCCCO2)[nH]1
InChIInChI=1S/C10H14N2OS/c14-10-4-5-11-9(12-10)7-8-3-1-2-6-13-8/h4-5,8H,1-3,6-7H2,(H,11,12,14)
InChIKeyQRCYASGJGQGSBY-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.25
Rot. Bonds2

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

2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476321) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476321
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CC2CCCCO2)[nH]1
InChIInChI=1S/C10H14N2OS/c14-10-4-5-11-9(12-10)7-8-3-1-2-6-13-8/h4-5,8H,1-3,6-7H2,(H,11,12,14)
InChIKeyQRCYASGJGQGSBY-UHFFFAOYSA-N
XLogP2.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-ylmethyl)-1H-pyrimidine-6-thione
CID 106476379
5-bromo-2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione
CID 106480784

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione (CID 106476321) is 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione is S=c1ccnc(CC2CCCCO2)[nH]1.
What is the InChIKey of 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is QRCYASGJGQGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c14-10-4-5-11-9(12-10)7-8-3-1-2-6-13-8/h4-5,8H,1-3,6-7H2,(H,11,12,14).
What are the key properties of 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione?
2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 210.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).