5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C15H23BrN2S — CID 106480007

IUPAC5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1Br
InChIInChI=1S/C15H23BrN2S/c1-9(2)12-11(16)14(19)18-13(17-12)10-5-7-15(3,4)8-6-10/h9-10H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyBXNWFPNEFCABQU-UHFFFAOYSA-N
MW343.33 g/mol
LogP5.71
Rot. Bonds2

About 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480007) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480007
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1Br
InChIInChI=1S/C15H23BrN2S/c1-9(2)12-11(16)14(19)18-13(17-12)10-5-7-15(3,4)8-6-10/h9-10H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyBXNWFPNEFCABQU-UHFFFAOYSA-N
XLogP5.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480007) is 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(C2CCC(C)(C)CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is BXNWFPNEFCABQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-9(2)12-11(16)14(19)18-13(17-12)10-5-7-15(3,4)8-6-10/h9-10H,5-8H2,1-4H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 343.33 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).