2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione

C13H20N2OS — CID 106475064

IUPAC2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C13H20N2OS/c1-2-5-10-8-13(17)15-12(14-10)9-11-6-3-4-7-16-11/h8,11H,2-7,9H2,1H3,(H,14,15,17)
InChIKeyABUNIBLMADNZNM-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.20
Rot. Bonds4

About 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione

2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475064) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475064
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CC2CCCCO2)[nH]1
InChIInChI=1S/C13H20N2OS/c1-2-5-10-8-13(17)15-12(14-10)9-11-6-3-4-7-16-11/h8,11H,2-7,9H2,1H3,(H,14,15,17)
InChIKeyABUNIBLMADNZNM-UHFFFAOYSA-N
XLogP3.20
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.20
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)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(2-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475178
2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475199
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475573
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476597
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475064) is 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CC2CCCCO2)[nH]1.
What is the InChIKey of 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is ABUNIBLMADNZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-5-10-8-13(17)15-12(14-10)9-11-6-3-4-7-16-11/h8,11H,2-7,9H2,1H3,(H,14,15,17).
What are the key properties of 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).