1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione

C11H11N3S2 — CID 106431456

IUPAC1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESC#CCSCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C11H11N3S2/c1-2-6-16-7-5-14-10-3-4-12-8-9(10)13-11(14)15/h1,3-4,8H,5-7H2,(H,13,15)
InChIKeyYTNPACQOYDIJEH-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.46
Rot. Bonds4

About 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione

1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 106431456) has the molecular formula C11H11N3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID106431456
Molecular FormulaC11H11N3S2
Molecular Weight249.36 g/mol
Exact Mass249.04
IUPAC Name1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESC#CCSCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C11H11N3S2/c1-2-6-16-7-5-14-10-3-4-12-8-9(10)13-11(14)15/h1,3-4,8H,5-7H2,(H,13,15)
InChIKeyYTNPACQOYDIJEH-UHFFFAOYSA-N
XLogP2.46
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
1-(2-piperidin-1-ylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 24839155
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114537953
1-[2-(2-methylpyrazol-3-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 103008252
1-(2-cyclopentyloxyethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295839
1-[2-(2-methylphenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79756408
1-(3-methylbut-2-enyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 106185000
1-[2-(1-methylpiperidin-4-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114516207
N-[3-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)propyl]methanesulfonamide
CID 114175397
1-[2-(dimethylamino)-2-methylpropyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295384
1-[2-(dimethylamino)propyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295922
1-(1,3-thiazol-2-ylmethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296186

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione (CID 106431456) is 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione is C#CCSCCn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is YTNPACQOYDIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S2/c1-2-6-16-7-5-14-10-3-4-12-8-9(10)13-11(14)15/h1,3-4,8H,5-7H2,(H,13,15).
What are the key properties of 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione?
1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 249.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 106431456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).