2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide

C12H18N2OS — CID 712541

IUPAC2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccccc1N
InChIInChI=1S/C12H18N2OS/c1-3-14(4-2)12(15)9-16-11-8-6-5-7-10(11)13/h5-8H,3-4,9,13H2,1-2H3
InChIKeyXJKAVVYJQWZJFD-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.23
Rot. Bonds5

About 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide

2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide (PubChem CID 712541) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide
PubChem CID712541
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccccc1N
InChIInChI=1S/C12H18N2OS/c1-3-14(4-2)12(15)9-16-11-8-6-5-7-10(11)13/h5-8H,3-4,9,13H2,1-2H3
InChIKeyXJKAVVYJQWZJFD-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide (CID 712541) is 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide?
The InChIKey is XJKAVVYJQWZJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-14(4-2)12(15)9-16-11-8-6-5-7-10(11)13/h5-8H,3-4,9,13H2,1-2H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide?
2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide has a molecular weight of 238.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 712541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).