5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione

C14H21BrN2S — CID 106479972

IUPAC5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CCCC(CC)C2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-3-9-6-5-7-10(8-9)13-16-11(4-2)12(15)14(18)17-13/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyZICBPHZNJTXREN-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.15
Rot. Bonds3

About 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106479972) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106479972
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(C2CCCC(CC)C2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-3-9-6-5-7-10(8-9)13-16-11(4-2)12(15)14(18)17-13/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyZICBPHZNJTXREN-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-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-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482863
6-ethyl-5-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106478191
5-bromo-6-methyl-2-(3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106479093
2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481501
5-bromo-4-tert-butyl-6-chloro-2-(3-ethylcyclohexyl)pyrimidine
CID 66294812
5-bromo-6-cyclopentyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
CID 106482192
5-bromo-6-ethyl-2-(4-propylmorpholin-2-yl)-1H-pyrimidine-4-thione
CID 106479746
5-bromo-2-(3-ethylcyclohexyl)-6-methyl-N-propylpyrimidin-4-amine
CID 66307681
2-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771667
2-cyclohexyl-5-ethyl-1H-imidazole-4-carboxylic acid
CID 82373662
5-bromo-4,6-dichloro-2-(3-ethylcyclopentyl)pyrimidine
CID 66314551
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480058

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione (CID 106479972) is 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione is CCc1[nH]c(C2CCCC(CC)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is ZICBPHZNJTXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-3-9-6-5-7-10(8-9)13-16-11(4-2)12(15)14(18)17-13/h9-10H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 329.31 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(3-ethylcyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).