2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione

C15H23N3OS — CID 82457570

IUPAC2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCC2CCCO2)[nH]c(C2CCCCC2)n1
InChIInChI=1S/C15H23N3OS/c20-14-9-13(16-10-12-7-4-8-19-12)17-15(18-14)11-5-2-1-3-6-11/h9,11-12H,1-8,10H2,(H2,16,17,18,20)
InChIKeyAADMOSUARYKMDR-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.78
Rot. Bonds4

About 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione

2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione (PubChem CID 82457570) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
PubChem CID82457570
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione
SMILESS=c1cc(NCC2CCCO2)[nH]c(C2CCCCC2)n1
InChIInChI=1S/C15H23N3OS/c20-14-9-13(16-10-12-7-4-8-19-12)17-15(18-14)11-5-2-1-3-6-11/h9,11-12H,1-8,10H2,(H2,16,17,18,20)
InChIKeyAADMOSUARYKMDR-UHFFFAOYSA-N
XLogP3.78
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione (CID 82457570) is 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione is S=c1cc(NCC2CCCO2)[nH]c(C2CCCCC2)n1.
What is the InChIKey of 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
The InChIKey is AADMOSUARYKMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c20-14-9-13(16-10-12-7-4-8-19-12)17-15(18-14)11-5-2-1-3-6-11/h9,11-12H,1-8,10H2,(H2,16,17,18,20).
What are the key properties of 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione?
2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione has a molecular weight of 293.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(oxolan-2-ylmethylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).