2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide

C17H16ClN3S — CID 39134102

IUPAC2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
SMILESCc1ccc(-c2nc3ccc(Cl)cn3c2CC(N)=S)cc1C
InChIInChI=1S/C17H16ClN3S/c1-10-3-4-12(7-11(10)2)17-14(8-15(19)22)21-9-13(18)5-6-16(21)20-17/h3-7,9H,8H2,1-2H3,(H2,19,22)
InChIKeyCWLARWPFIVGDTC-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.10
Rot. Bonds3

About 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide

2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide (PubChem CID 39134102) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
PubChem CID39134102
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
SMILESCc1ccc(-c2nc3ccc(Cl)cn3c2CC(N)=S)cc1C
InChIInChI=1S/C17H16ClN3S/c1-10-3-4-12(7-11(10)2)17-14(8-15(19)22)21-9-13(18)5-6-16(21)20-17/h3-7,9H,8H2,1-2H3,(H2,19,22)
InChIKeyCWLARWPFIVGDTC-UHFFFAOYSA-N
XLogP4.10
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.10
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 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The IUPAC name of 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide (CID 39134102) is 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide.
What is the SMILES notation for 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The canonical SMILES for 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide is Cc1ccc(-c2nc3ccc(Cl)cn3c2CC(N)=S)cc1C.
What is the InChIKey of 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The InChIKey is CWLARWPFIVGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-10-3-4-12(7-11(10)2)17-14(8-15(19)22)21-9-13(18)5-6-16(21)20-17/h3-7,9H,8H2,1-2H3,(H2,19,22).
What are the key properties of 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide?
2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide has a molecular weight of 329.86 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide is sourced from PubChem (CID 39134102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).