5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione

C14H21BrN2S — CID 106479235

IUPAC5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCC(C)CC2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-3-4-11-12(15)14(18)17-13(16-11)10-7-5-9(2)6-8-10/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyJWWANMDYTBEACL-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.15
Rot. Bonds3

About 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479235) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479235
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCC(C)CC2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-3-4-11-12(15)14(18)17-13(16-11)10-7-5-9(2)6-8-10/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyJWWANMDYTBEACL-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'}

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Related Compounds

2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475050
2-(4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475055
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
6-propyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475237
2-(4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475306
2-cyclohexyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475407
6-tert-butyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475808
6-tert-butyl-2-cyclohexyl-1H-pyrimidine-4-thione
CID 106475906
6-ethyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476058
2-cyclohexyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476162
5,6-dimethyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476581
5-ethyl-6-methyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479235) is 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CCC(C)CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is JWWANMDYTBEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-3-4-11-12(15)14(18)17-13(16-11)10-7-5-9(2)6-8-10/h9-10H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(4-methylcyclohexyl)-6-propyl-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-2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).