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

C12H18N2S — CID 106476309

IUPAC2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC1(C)CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C12H18N2S/c1-12(2)6-3-9(4-7-12)11-13-8-5-10(15)14-11/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyZHOOQGJKLVJXII-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.82
Rot. Bonds1

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

2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106476309) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106476309
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCC1(C)CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C12H18N2S/c1-12(2)6-3-9(4-7-12)11-13-8-5-10(15)14-11/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyZHOOQGJKLVJXII-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione (CID 106476309) is 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione is CC1(C)CCC(c2nccc(=S)[nH]2)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is ZHOOQGJKLVJXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-12(2)6-3-9(4-7-12)11-13-8-5-10(15)14-11/h5,8-9H,3-4,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
2-(4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 222.36 g/mol, XLogP of 3.82, 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).