2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione

C14H24N2OS — CID 106475145

IUPAC2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(OCC)C(C)(C)C)[nH]1
InChIInChI=1S/C14H24N2OS/c1-6-8-10-9-11(18)16-13(15-10)12(17-7-2)14(3,4)5/h9,12H,6-8H2,1-5H3,(H,15,16,18)
InChIKeyLDTAHOUNDRPYOP-UHFFFAOYSA-N
MW268.43 g/mol
LogP4.22
Rot. Bonds5

About 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione

2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475145) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475145
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(OCC)C(C)(C)C)[nH]1
InChIInChI=1S/C14H24N2OS/c1-6-8-10-9-11(18)16-13(15-10)12(17-7-2)14(3,4)5/h9,12H,6-8H2,1-5H3,(H,15,16,18)
InChIKeyLDTAHOUNDRPYOP-UHFFFAOYSA-N
XLogP4.22
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.22
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-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475145) is 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C(OCC)C(C)(C)C)[nH]1.
What is the InChIKey of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is LDTAHOUNDRPYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-6-8-10-9-11(18)16-13(15-10)12(17-7-2)14(3,4)5/h9,12H,6-8H2,1-5H3,(H,15,16,18).
What are the key properties of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione?
2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 268.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).