2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione

C14H19BrN2S — CID 106479248

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C14H19BrN2S/c1-2-3-11-12(15)14(18)17-13(16-11)10-7-8-4-5-9(10)6-8/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyKAIFLLAMCYVGSU-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.76
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione

2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479248) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479248
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br
InChIInChI=1S/C14H19BrN2S/c1-2-3-11-12(15)14(18)17-13(16-11)10-7-8-4-5-9(10)6-8/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyKAIFLLAMCYVGSU-UHFFFAOYSA-N
XLogP4.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione (CID 106479248) is 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CC3CCC2C3)nc(=S)c1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is KAIFLLAMCYVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-2-3-11-12(15)14(18)17-13(16-11)10-7-8-4-5-9(10)6-8/h8-10H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione?
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 327.29 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).