2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C14H22N2S — CID 106476587

IUPAC2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1C
InChIInChI=1S/C14H22N2S/c1-9-10(2)15-12(16-13(9)17)11-5-7-14(3,4)8-6-11/h11H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyHJLDBTYUNKABBO-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.44
Rot. Bonds1

About 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476587) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476587
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1C
InChIInChI=1S/C14H22N2S/c1-9-10(2)15-12(16-13(9)17)11-5-7-14(3,4)8-6-11/h11H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyHJLDBTYUNKABBO-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172194
2-(4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475055
6-methyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475556
2-(4-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475560
2-(4,4-dimethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475561
6-methyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475642
2-cyclohexyl-6-methyl-1H-pyrimidine-4-thione
CID 106475662
6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475665
2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475782
6-tert-butyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475808
6-tert-butyl-2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475814
2-(4,4-dimethylcyclohexyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476063

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476587) is 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1C.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is HJLDBTYUNKABBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-9-10(2)15-12(16-13(9)17)11-5-7-14(3,4)8-6-11/h11H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 250.41 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).