5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione

C15H13BrN4S — CID 106479479

IUPAC5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2ccc3nccnc3c2)nc(=S)c1Br
InChIInChI=1S/C15H13BrN4S/c1-2-3-11-13(16)15(21)20-14(19-11)9-4-5-10-12(8-9)18-7-6-17-10/h4-8H,2-3H2,1H3,(H,19,20,21)
InChIKeyVGHCHDXRMVMQQL-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.46
Rot. Bonds3

About 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione

5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione (PubChem CID 106479479) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
PubChem CID106479479
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2ccc3nccnc3c2)nc(=S)c1Br
InChIInChI=1S/C15H13BrN4S/c1-2-3-11-13(16)15(21)20-14(19-11)9-4-5-10-12(8-9)18-7-6-17-10/h4-8H,2-3H2,1H3,(H,19,20,21)
InChIKeyVGHCHDXRMVMQQL-UHFFFAOYSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione (CID 106479479) is 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione is CCCc1[nH]c(-c2ccc3nccnc3c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione?
The InChIKey is VGHCHDXRMVMQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-2-3-11-13(16)15(21)20-14(19-11)9-4-5-10-12(8-9)18-7-6-17-10/h4-8H,2-3H2,1H3,(H,19,20,21).
What are the key properties of 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione?
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione has a molecular weight of 361.27 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).