N-phenylethanethioamide

C8H9NS — CID 820777

IUPACN-phenylethanethioamide
SMILESCC(=S)Nc1ccccc1
InChIInChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
InChIKeyMWCGLTCRJJFXKR-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.45
Rot. Bonds1

About N-phenylethanethioamide

N-phenylethanethioamide (PubChem CID 820777) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is N-phenylethanethioamide.

Molecular Properties

Compound NameN-phenylethanethioamide
PubChem CID820777
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC NameN-phenylethanethioamide
SMILESCC(=S)Nc1ccccc1
InChIInChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
InChIKeyMWCGLTCRJJFXKR-UHFFFAOYSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-phenylethanethioamide?
The IUPAC name of N-phenylethanethioamide (CID 820777) is N-phenylethanethioamide.
What is the SMILES notation for N-phenylethanethioamide?
The canonical SMILES for N-phenylethanethioamide is CC(=S)Nc1ccccc1.
What is the InChIKey of N-phenylethanethioamide?
The InChIKey is MWCGLTCRJJFXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10).
What are the key properties of N-phenylethanethioamide?
N-phenylethanethioamide has a molecular weight of 151.23 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylethanethioamide is sourced from PubChem (CID 820777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).