6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione

C14H20ClN3S — CID 102906759

IUPAC6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(C)C(Cn1c(=S)[nH]c2cc(Cl)cnc21)C(C)C
InChIInChI=1S/C14H20ClN3S/c1-8(2)11(9(3)4)7-18-13-12(17-14(18)19)5-10(15)6-16-13/h5-6,8-9,11H,7H2,1-4H3,(H,17,19)
InChIKeyBUTFDDGBBSKVKI-UHFFFAOYSA-N
MW297.86 g/mol
LogP4.68
Rot. Bonds4

About 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione

6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 102906759) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID102906759
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(C)C(Cn1c(=S)[nH]c2cc(Cl)cnc21)C(C)C
InChIInChI=1S/C14H20ClN3S/c1-8(2)11(9(3)4)7-18-13-12(17-14(18)19)5-10(15)6-16-13/h5-6,8-9,11H,7H2,1-4H3,(H,17,19)
InChIKeyBUTFDDGBBSKVKI-UHFFFAOYSA-N
XLogP4.68
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2,3-dimethoxypropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114101010
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
6-methyl-3-(2-phenylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 104591854
6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114264734
6-bromo-3-(2-methyl-3-methylsulfanylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306326
6-chloro-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114184770
6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106328875
6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107816876
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
6-bromo-3-(2-methoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306823
7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 2412469

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 102906759) is 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC(C)C(Cn1c(=S)[nH]c2cc(Cl)cnc21)C(C)C.
What is the InChIKey of 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is BUTFDDGBBSKVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-8(2)11(9(3)4)7-18-13-12(17-14(18)19)5-10(15)6-16-13/h5-6,8-9,11H,7H2,1-4H3,(H,17,19).
What are the key properties of 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 297.86 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 102906759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).