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

C13H17N3S2 — CID 80612020

IUPAC6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C13H17N3S2/c1-9-6-11-12(14-7-9)16(13(17)15-11)8-10-4-2-3-5-18-10/h6-7,10H,2-5,8H2,1H3,(H,15,17)
InChIKeyPQWOMENYXSGGQV-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.69
Rot. Bonds2

About 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione

6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 80612020) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID80612020
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2CC1CCCCS1
InChIInChI=1S/C13H17N3S2/c1-9-6-11-12(14-7-9)16(13(17)15-11)8-10-4-2-3-5-18-10/h6-7,10H,2-5,8H2,1H3,(H,15,17)
InChIKeyPQWOMENYXSGGQV-UHFFFAOYSA-N
XLogP3.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.69
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 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 80612020) is 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cnc2c(c1)[nH]c(=S)n2CC1CCCCS1.
What is the InChIKey of 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is PQWOMENYXSGGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-9-6-11-12(14-7-9)16(13(17)15-11)8-10-4-2-3-5-18-10/h6-7,10H,2-5,8H2,1H3,(H,15,17).
What are the key properties of 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 279.43 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(thian-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 80612020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).