2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C15H22N2OS — CID 106482383

IUPAC2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)CCC(c2nc(=S)c3c([nH]2)CCOC3)CC1
InChIInChI=1S/C15H22N2OS/c1-15(2)6-3-10(4-7-15)13-16-12-5-8-18-9-11(12)14(19)17-13/h10H,3-9H2,1-2H3,(H,16,17,19)
InChIKeyHFXATBOWIMHTTJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.90
Rot. Bonds1

About 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482383) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482383
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)CCC(c2nc(=S)c3c([nH]2)CCOC3)CC1
InChIInChI=1S/C15H22N2OS/c1-15(2)6-3-10(4-7-15)13-16-12-5-8-18-9-11(12)14(19)17-13/h10H,3-9H2,1-2H3,(H,16,17,19)
InChIKeyHFXATBOWIMHTTJ-UHFFFAOYSA-N
XLogP3.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482378
2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482583
2-cyclopropyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477402
2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482539
2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482412
2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478648
2-[2-(dimethylamino)ethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482498
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517
2-(4-methylcyclohexyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478596
2-(4,4-dimethylcyclohexyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477842
2-(2-methylpyrimidin-4-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482470

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482383) is 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is CC1(C)CCC(c2nc(=S)c3c([nH]2)CCOC3)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is HFXATBOWIMHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2)6-3-10(4-7-15)13-16-12-5-8-18-9-11(12)14(19)17-13/h10H,3-9H2,1-2H3,(H,16,17,19).
What are the key properties of 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 278.42 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).