N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide

C16H12ClN3S — CID 126680961

IUPACN-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide
SMILESC=Cc1nc2ccccn2c1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3S/c1-2-13-15(20-10-4-3-5-14(20)19-13)16(21)18-12-8-6-11(17)7-9-12/h2-10H,1H2,(H,18,21)
InChIKeyHJBSBDZZRKMMMO-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.42
Rot. Bonds3

About N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide

N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide (PubChem CID 126680961) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide
PubChem CID126680961
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC NameN-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide
SMILESC=Cc1nc2ccccn2c1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3S/c1-2-13-15(20-10-4-3-5-14(20)19-13)16(21)18-12-8-6-11(17)7-9-12/h2-10H,1H2,(H,18,21)
InChIKeyHJBSBDZZRKMMMO-UHFFFAOYSA-N
XLogP4.42
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide (CID 126680961) is N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide is C=Cc1nc2ccccn2c1C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide?
The InChIKey is HJBSBDZZRKMMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c1-2-13-15(20-10-4-3-5-14(20)19-13)16(21)18-12-8-6-11(17)7-9-12/h2-10H,1H2,(H,18,21).
What are the key properties of N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide?
N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide has a molecular weight of 313.81 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-ethenylimidazo[1,2-a]pyridine-3-carbothioamide is sourced from PubChem (CID 126680961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).