4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione

C11H12N4S — CID 59808779

IUPAC4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione
SMILESC#CCCCn1c(=S)[nH]c2c(N)nccc21
InChIInChI=1S/C11H12N4S/c1-2-3-4-7-15-8-5-6-13-10(12)9(8)14-11(15)16/h1,5-6H,3-4,7H2,(H2,12,13)(H,14,16)
InChIKeyRWCJJNVQFJMTQB-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.09
Rot. Bonds3

About 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione

4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 59808779) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID59808779
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione
SMILESC#CCCCn1c(=S)[nH]c2c(N)nccc21
InChIInChI=1S/C11H12N4S/c1-2-3-4-7-15-8-5-6-13-10(12)9(8)14-11(15)16/h1,5-6H,3-4,7H2,(H2,12,13)(H,14,16)
InChIKeyRWCJJNVQFJMTQB-UHFFFAOYSA-N
XLogP2.09
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione (CID 59808779) is 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione is C#CCCCn1c(=S)[nH]c2c(N)nccc21.
What is the InChIKey of 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is RWCJJNVQFJMTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-2-3-4-7-15-8-5-6-13-10(12)9(8)14-11(15)16/h1,5-6H,3-4,7H2,(H2,12,13)(H,14,16).
What are the key properties of 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione?
4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 232.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-pent-4-ynyl-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 59808779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).