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

C16H18N2OS — CID 106522233

IUPAC6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(-c2cccc(OC3CC3)c2)[nH]1
InChIInChI=1S/C16H18N2OS/c1-2-4-15-17-14(10-16(20)18-15)11-5-3-6-13(9-11)19-12-7-8-12/h3,5-6,9-10,12H,2,4,7-8H2,1H3,(H,17,18,20)
InChIKeyFRKJALZBGYLOMM-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.30
Rot. Bonds5

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

6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106522233) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione
PubChem CID106522233
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(-c2cccc(OC3CC3)c2)[nH]1
InChIInChI=1S/C16H18N2OS/c1-2-4-15-17-14(10-16(20)18-15)11-5-3-6-13(9-11)19-12-7-8-12/h3,5-6,9-10,12H,2,4,7-8H2,1H3,(H,17,18,20)
InChIKeyFRKJALZBGYLOMM-UHFFFAOYSA-N
XLogP4.30
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.30
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-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione (CID 106522233) is 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)cc(-c2cccc(OC3CC3)c2)[nH]1.
What is the InChIKey of 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is FRKJALZBGYLOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-4-15-17-14(10-16(20)18-15)11-5-3-6-13(9-11)19-12-7-8-12/h3,5-6,9-10,12H,2,4,7-8H2,1H3,(H,17,18,20).
What are the key properties of 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione?
6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 286.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).