2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione

C12H18N2OS — CID 106475199

IUPAC2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CCCOC2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-2-4-10-7-11(16)14-12(13-10)9-5-3-6-15-8-9/h7,9H,2-6,8H2,1H3,(H,13,14,16)
InChIKeyPALOPCFMXMYCHW-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.99
Rot. Bonds3

About 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione

2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475199) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475199
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CCCOC2)[nH]1
InChIInChI=1S/C12H18N2OS/c1-2-4-10-7-11(16)14-12(13-10)9-5-3-6-15-8-9/h7,9H,2-6,8H2,1H3,(H,13,14,16)
InChIKeyPALOPCFMXMYCHW-UHFFFAOYSA-N
XLogP2.99
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.99
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-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-cyclopentyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477585
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475236
2-amino-6-(oxan-3-yl)-1H-1,3,5-triazine-4-thione
CID 83241537
2-(2,3-dihydro-1H-inden-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475280
2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481501
2-(4-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481277
4-cyclopentyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136964441
2-[2-(oxan-3-yl)-1H-imidazol-5-yl]acetic acid
CID 115026773
N-ethyl-2-(oxan-3-yl)-6-propylpyrimidin-4-amine
CID 63739311
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707
3-(4-propylphenyl)oxane
CID 21248099

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475199) is 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CCCOC2)[nH]1.
What is the InChIKey of 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is PALOPCFMXMYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-4-10-7-11(16)14-12(13-10)9-5-3-6-15-8-9/h7,9H,2-6,8H2,1H3,(H,13,14,16).
What are the key properties of 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).