2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H13BrN2S — CID 107916141

IUPAC2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c3c([nH]2)CCC3)c(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-8-5-6-9(11(15)7-8)13-16-12-4-2-3-10(12)14(18)17-13/h5-7H,2-4H2,1H3,(H,16,17,18)
InChIKeyQMXHRUMCUCUJTN-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.37
Rot. Bonds1

About 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 107916141) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID107916141
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c3c([nH]2)CCC3)c(Br)c1
InChIInChI=1S/C14H13BrN2S/c1-8-5-6-9(11(15)7-8)13-16-12-4-2-3-10(12)14(18)17-13/h5-7H,2-4H2,1H3,(H,16,17,18)
InChIKeyQMXHRUMCUCUJTN-UHFFFAOYSA-N
XLogP4.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.37
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-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 107916141) is 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is Cc1ccc(-c2nc(=S)c3c([nH]2)CCC3)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is QMXHRUMCUCUJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-8-5-6-9(11(15)7-8)13-16-12-4-2-3-10(12)14(18)17-13/h5-7H,2-4H2,1H3,(H,16,17,18).
What are the key properties of 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 321.24 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 107916141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).