5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione

C14H21BrN2S — CID 106479611

IUPAC5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H21BrN2S/c1-8-5-6-9(7-8)12-16-11(14(2,3)4)10(15)13(18)17-12/h8-9H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyVMXZSJAYZMRQGV-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.10
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione (PubChem CID 106479611) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
PubChem CID106479611
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H21BrN2S/c1-8-5-6-9(7-8)12-16-11(14(2,3)4)10(15)13(18)17-12/h8-9H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyVMXZSJAYZMRQGV-UHFFFAOYSA-N
XLogP5.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.31
LogP ≤ 55.10
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

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-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475301
2-(3-methylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475415
6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
CID 106475802
6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475920
6-tert-butyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475998
2-cyclopentyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476053
6-ethyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106476169

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione (CID 106479611) is 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione is CC1CCC(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The InChIKey is VMXZSJAYZMRQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-8-5-6-9(7-8)12-16-11(14(2,3)4)10(15)13(18)17-12/h8-9H,5-7H2,1-4H3,(H,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione has a molecular weight of 329.31 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).