2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C14H22N2S — CID 106476803

IUPAC2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)c(C)c(C)[nH]2)C1
InChIInChI=1S/C14H22N2S/c1-4-11-6-5-7-12(8-11)13-15-10(3)9(2)14(17)16-13/h11-12H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyHZGOOJNTESYFAP-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.44
Rot. Bonds2

About 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476803) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476803
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)c(C)c(C)[nH]2)C1
InChIInChI=1S/C14H22N2S/c1-4-11-6-5-7-12(8-11)13-15-10(3)9(2)14(17)16-13/h11-12H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyHZGOOJNTESYFAP-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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'}

Analyze 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172194
2-(3-ethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475279
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
2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione
CID 106475608
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
2-cyclooctyl-6-methyl-1H-pyrimidine-4-thione
CID 106475794
6-tert-butyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475913

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476803) is 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCC1CCCC(c2nc(=S)c(C)c(C)[nH]2)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is HZGOOJNTESYFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-11-6-5-7-12(8-11)13-15-10(3)9(2)14(17)16-13/h11-12H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 250.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).