6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione

C9H13N3OS — CID 82457111

IUPAC6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCC2CCCO2)[nH]cn1
InChIInChI=1S/C9H13N3OS/c14-9-4-8(11-6-12-9)10-5-7-2-1-3-13-7/h4,6-7H,1-3,5H2,(H2,10,11,12,14)
InChIKeyIUCYFSBYTDWCQF-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.73
Rot. Bonds3

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

6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457111) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
PubChem CID82457111
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCC2CCCO2)[nH]cn1
InChIInChI=1S/C9H13N3OS/c14-9-4-8(11-6-12-9)10-5-7-2-1-3-13-7/h4,6-7H,1-3,5H2,(H2,10,11,12,14)
InChIKeyIUCYFSBYTDWCQF-UHFFFAOYSA-N
XLogP1.73
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione (CID 82457111) is 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione is S=c1cc(NCC2CCCO2)[nH]cn1.
What is the InChIKey of 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The InChIKey is IUCYFSBYTDWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c14-9-4-8(11-6-12-9)10-5-7-2-1-3-13-7/h4,6-7H,1-3,5H2,(H2,10,11,12,14).
What are the key properties of 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione has a molecular weight of 211.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).