6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione

C12H18N2OS — CID 106478334

IUPAC6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CC2CCOC2)nc(=S)c1C
InChIInChI=1S/C12H18N2OS/c1-3-10-8(2)12(16)14-11(13-10)6-9-4-5-15-7-9/h9H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyUTKVVFVDOFAEBM-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.59
Rot. Bonds3

About 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione

6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106478334) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106478334
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CC2CCOC2)nc(=S)c1C
InChIInChI=1S/C12H18N2OS/c1-3-10-8(2)12(16)14-11(13-10)6-9-4-5-15-7-9/h9H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyUTKVVFVDOFAEBM-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione (CID 106478334) is 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(CC2CCOC2)nc(=S)c1C.
What is the InChIKey of 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is UTKVVFVDOFAEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-10-8(2)12(16)14-11(13-10)6-9-4-5-15-7-9/h9H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).