2-phenylethanethioamide

C8H9NS — CID 731368

IUPAC2-phenylethanethioamide
SMILESNC(=S)Cc1ccccc1
InChIInChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKeyCJXBHFANXQMZBF-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.52
Rot. Bonds2

About 2-phenylethanethioamide

2-phenylethanethioamide (PubChem CID 731368) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 2-phenylethanethioamide.

Molecular Properties

Compound Name2-phenylethanethioamide
PubChem CID731368
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name2-phenylethanethioamide
SMILESNC(=S)Cc1ccccc1
InChIInChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKeyCJXBHFANXQMZBF-UHFFFAOYSA-N
XLogP1.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-phenylethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenylethanethioamide?
The IUPAC name of 2-phenylethanethioamide (CID 731368) is 2-phenylethanethioamide.
What is the SMILES notation for 2-phenylethanethioamide?
The canonical SMILES for 2-phenylethanethioamide is NC(=S)Cc1ccccc1.
What is the InChIKey of 2-phenylethanethioamide?
The InChIKey is CJXBHFANXQMZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10).
What are the key properties of 2-phenylethanethioamide?
2-phenylethanethioamide has a molecular weight of 151.23 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanethioamide is sourced from PubChem (CID 731368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).