2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide

C16H24N2OS — CID 19853190

IUPAC2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide
SMILESCc1cccc(OCC(=S)NCCN2CCCC2)c1C
InChIInChI=1S/C16H24N2OS/c1-13-6-5-7-15(14(13)2)19-12-16(20)17-8-11-18-9-3-4-10-18/h5-7H,3-4,8-12H2,1-2H3,(H,17,20)
InChIKeyOFHGTYCKQSFVLI-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.70
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide

2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide (PubChem CID 19853190) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide
PubChem CID19853190
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide
SMILESCc1cccc(OCC(=S)NCCN2CCCC2)c1C
InChIInChI=1S/C16H24N2OS/c1-13-6-5-7-15(14(13)2)19-12-16(20)17-8-11-18-9-3-4-10-18/h5-7H,3-4,8-12H2,1-2H3,(H,17,20)
InChIKeyOFHGTYCKQSFVLI-UHFFFAOYSA-N
XLogP2.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.70
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-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide (CID 19853190) is 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide is Cc1cccc(OCC(=S)NCCN2CCCC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide?
The InChIKey is OFHGTYCKQSFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-13-6-5-7-15(14(13)2)19-12-16(20)17-8-11-18-9-3-4-10-18/h5-7H,3-4,8-12H2,1-2H3,(H,17,20).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide?
2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide has a molecular weight of 292.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanethioamide is sourced from PubChem (CID 19853190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).