2-(4-aminophenyl)ethanethioamide

C8H10N2S — CID 64981449

IUPAC2-(4-aminophenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(N)cc1
InChIInChI=1S/C8H10N2S/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H2,10,11)
InChIKeyWVGPISGPROQYCT-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.10
Rot. Bonds2

About 2-(4-aminophenyl)ethanethioamide

2-(4-aminophenyl)ethanethioamide (PubChem CID 64981449) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-aminophenyl)ethanethioamide
PubChem CID64981449
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name2-(4-aminophenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(N)cc1
InChIInChI=1S/C8H10N2S/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H2,10,11)
InChIKeyWVGPISGPROQYCT-UHFFFAOYSA-N
XLogP1.10
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethanethioamide?
The IUPAC name of 2-(4-aminophenyl)ethanethioamide (CID 64981449) is 2-(4-aminophenyl)ethanethioamide.
What is the SMILES notation for 2-(4-aminophenyl)ethanethioamide?
The canonical SMILES for 2-(4-aminophenyl)ethanethioamide is NC(=S)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)ethanethioamide?
The InChIKey is WVGPISGPROQYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H2,10,11).
What are the key properties of 2-(4-aminophenyl)ethanethioamide?
2-(4-aminophenyl)ethanethioamide has a molecular weight of 166.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethanethioamide is sourced from PubChem (CID 64981449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).