N-oxido-2-phenylethanethioamide

C8H8NOS- — CID 25202663

IUPACN-oxido-2-phenylethanethioamide
SMILES[O-]NC(=S)Cc1ccccc1
InChIInChI=1S/C8H8NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H-,9,10,11)/q-1
InChIKeyXHOSAOPRGRQKNW-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.64
Rot. Bonds2

About N-oxido-2-phenylethanethioamide

N-oxido-2-phenylethanethioamide (PubChem CID 25202663) has the molecular formula C8H8NOS- and a molecular weight of 166.22 g/mol. Its IUPAC name is N-oxido-2-phenylethanethioamide.

Molecular Properties

Compound NameN-oxido-2-phenylethanethioamide
PubChem CID25202663
Molecular FormulaC8H8NOS-
Molecular Weight166.22 g/mol
Exact Mass166.03
IUPAC NameN-oxido-2-phenylethanethioamide
SMILES[O-]NC(=S)Cc1ccccc1
InChIInChI=1S/C8H8NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H-,9,10,11)/q-1
InChIKeyXHOSAOPRGRQKNW-UHFFFAOYSA-N
XLogP1.64
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-oxido-2-phenylethanethioamide?
The IUPAC name of N-oxido-2-phenylethanethioamide (CID 25202663) is N-oxido-2-phenylethanethioamide.
What is the SMILES notation for N-oxido-2-phenylethanethioamide?
The canonical SMILES for N-oxido-2-phenylethanethioamide is [O-]NC(=S)Cc1ccccc1.
What is the InChIKey of N-oxido-2-phenylethanethioamide?
The InChIKey is XHOSAOPRGRQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H-,9,10,11)/q-1.
What are the key properties of N-oxido-2-phenylethanethioamide?
N-oxido-2-phenylethanethioamide has a molecular weight of 166.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-oxido-2-phenylethanethioamide is sourced from PubChem (CID 25202663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).