2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide

C16H21N3O2S — CID 6539207

IUPAC2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide
SMILESCOc1ccc(CC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-14-5-4-13(10-15(14)21-2)11-16(22)18-6-3-8-19-9-7-17-12-19/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,18,22)
InChIKeyOHXZLILWGCLLQM-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.45
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide

2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide (PubChem CID 6539207) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide
PubChem CID6539207
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide
SMILESCOc1ccc(CC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-14-5-4-13(10-15(14)21-2)11-16(22)18-6-3-8-19-9-7-17-12-19/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,18,22)
InChIKeyOHXZLILWGCLLQM-UHFFFAOYSA-N
XLogP2.45
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide (CID 6539207) is 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide is COc1ccc(CC(=S)NCCCn2ccnc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide?
The InChIKey is OHXZLILWGCLLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-20-14-5-4-13(10-15(14)21-2)11-16(22)18-6-3-8-19-9-7-17-12-19/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,18,22).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide?
2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide has a molecular weight of 319.43 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)ethanethioamide is sourced from PubChem (CID 6539207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).