5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione

C14H21BrN2S — CID 106479433

IUPAC5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCC(CC)C2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-3-5-11-12(15)14(18)17-13(16-11)10-7-6-9(4-2)8-10/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyVHSIZFOOTOYJPK-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.15
Rot. Bonds4

About 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479433) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479433
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCC(CC)C2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-3-5-11-12(15)14(18)17-13(16-11)10-7-6-9(4-2)8-10/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyVHSIZFOOTOYJPK-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-2-(3-ethylcyclopentyl)-6-propyl-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

5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
5-bromo-2-(3,3-difluorocyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 114217019
5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217020
2-(3-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475492
6-tert-butyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475998
6-ethyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106476242
2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476765
2-cyclopentyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476822
5-ethyl-6-methyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106476939
5-ethyl-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106477016

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479433) is 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CCC(CC)C2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is VHSIZFOOTOYJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-3-5-11-12(15)14(18)17-13(16-11)10-7-6-9(4-2)8-10/h9-10H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 329.31 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).