2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione

C15H25N3OS — CID 82457557

IUPAC2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione
SMILESCCOCCCNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C15H25N3OS/c1-2-19-10-6-9-16-13-11-14(20)18-15(17-13)12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H2,16,17,18,20)
InChIKeyUXCLBYTVEGUKPM-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.03
Rot. Bonds7

About 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione

2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457557) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione
PubChem CID82457557
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione
SMILESCCOCCCNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C15H25N3OS/c1-2-19-10-6-9-16-13-11-14(20)18-15(17-13)12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H2,16,17,18,20)
InChIKeyUXCLBYTVEGUKPM-UHFFFAOYSA-N
XLogP4.03
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione (CID 82457557) is 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione is CCOCCCNc1cc(=S)nc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione?
The InChIKey is UXCLBYTVEGUKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-2-19-10-6-9-16-13-11-14(20)18-15(17-13)12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H2,16,17,18,20).
What are the key properties of 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione?
2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione has a molecular weight of 295.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(3-ethoxypropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).