2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C17H22N2OS — CID 106481314

IUPAC2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1ccccc1)c1nc(=S)cc(CC(C)C)[nH]1
InChIInChI=1S/C17H22N2OS/c1-4-20-16(13-8-6-5-7-9-13)17-18-14(10-12(2)3)11-15(21)19-17/h5-9,11-12,16H,4,10H2,1-3H3,(H,18,19,21)
InChIKeyPTZUNFCUDBMNDZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.46
Rot. Bonds6

About 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481314) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481314
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCOC(c1ccccc1)c1nc(=S)cc(CC(C)C)[nH]1
InChIInChI=1S/C17H22N2OS/c1-4-20-16(13-8-6-5-7-9-13)17-18-14(10-12(2)3)11-15(21)19-17/h5-9,11-12,16H,4,10H2,1-3H3,(H,18,19,21)
InChIKeyPTZUNFCUDBMNDZ-UHFFFAOYSA-N
XLogP4.46
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.46
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 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481314) is 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CCOC(c1ccccc1)c1nc(=S)cc(CC(C)C)[nH]1.
What is the InChIKey of 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is PTZUNFCUDBMNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-20-16(13-8-6-5-7-9-13)17-18-14(10-12(2)3)11-15(21)19-17/h5-9,11-12,16H,4,10H2,1-3H3,(H,18,19,21).
What are the key properties of 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 302.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).