3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C14H17N5S — CID 79287920

IUPAC3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccnc2c1[nH]c(=S)n2CCCCn1ccnc1
InChIInChI=1S/C14H17N5S/c1-11-4-5-16-13-12(11)17-14(20)19(13)8-3-2-7-18-9-6-15-10-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,20)
InChIKeyQKKFGQHNTLCREP-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.08
Rot. Bonds5

About 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79287920) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79287920
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccnc2c1[nH]c(=S)n2CCCCn1ccnc1
InChIInChI=1S/C14H17N5S/c1-11-4-5-16-13-12(11)17-14(20)19(13)8-3-2-7-18-9-6-15-10-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,20)
InChIKeyQKKFGQHNTLCREP-UHFFFAOYSA-N
XLogP3.08
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288920
3-[2-[cyclopropyl(methyl)amino]ethyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288942
7-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106290389
5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
CID 62378551
4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
CID 66146569
7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79276988
4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
CID 91415254
7-methyl-3-[(1-methylpiperidin-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288719
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 79289839
3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3290620
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 79287920) is 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccnc2c1[nH]c(=S)n2CCCCn1ccnc1.
What is the InChIKey of 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is QKKFGQHNTLCREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-11-4-5-16-13-12(11)17-14(20)19(13)8-3-2-7-18-9-6-15-10-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,20).
What are the key properties of 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 287.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79287920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).