3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C14H12BrN3S — CID 81138348

IUPAC3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc2[nH]c(=S)n(Cc3ccc(Br)cc3)c2n1
InChIInChI=1S/C14H12BrN3S/c1-9-2-7-12-13(16-9)18(14(19)17-12)8-10-3-5-11(15)6-4-10/h2-7H,8H2,1H3,(H,17,19)
InChIKeyQVGWCNXNEHFALP-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.21
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81138348) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81138348
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc2[nH]c(=S)n(Cc3ccc(Br)cc3)c2n1
InChIInChI=1S/C14H12BrN3S/c1-9-2-7-12-13(16-9)18(14(19)17-12)8-10-3-5-11(15)6-4-10/h2-7H,8H2,1H3,(H,17,19)
InChIKeyQVGWCNXNEHFALP-UHFFFAOYSA-N
XLogP4.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 81138348) is 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccc2[nH]c(=S)n(Cc3ccc(Br)cc3)c2n1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is QVGWCNXNEHFALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c1-9-2-7-12-13(16-9)18(14(19)17-12)8-10-3-5-11(15)6-4-10/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 334.24 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81138348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).