2-phenyldiazenylethanethioamide

C8H9N3S — CID 87475270

IUPAC2-phenyldiazenylethanethioamide
SMILESNC(=S)C/N=N/c1ccccc1
InChIInChI=1S/C8H9N3S/c9-8(12)6-10-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,12)/b11-10+
InChIKeyWKWMPPKQXKMUMR-ZHACJKMWSA-N
MW179.25 g/mol
LogP2.06
Rot. Bonds3

About 2-phenyldiazenylethanethioamide

2-phenyldiazenylethanethioamide (PubChem CID 87475270) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-phenyldiazenylethanethioamide.

Molecular Properties

Compound Name2-phenyldiazenylethanethioamide
PubChem CID87475270
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name2-phenyldiazenylethanethioamide
SMILESNC(=S)C/N=N/c1ccccc1
InChIInChI=1S/C8H9N3S/c9-8(12)6-10-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,12)/b11-10+
InChIKeyWKWMPPKQXKMUMR-ZHACJKMWSA-N
XLogP2.06
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyldiazenylethanethioamide?
The IUPAC name of 2-phenyldiazenylethanethioamide (CID 87475270) is 2-phenyldiazenylethanethioamide.
What is the SMILES notation for 2-phenyldiazenylethanethioamide?
The canonical SMILES for 2-phenyldiazenylethanethioamide is NC(=S)C/N=N/c1ccccc1.
What is the InChIKey of 2-phenyldiazenylethanethioamide?
The InChIKey is WKWMPPKQXKMUMR-ZHACJKMWSA-N. The full InChI is InChI=1S/C8H9N3S/c9-8(12)6-10-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,12)/b11-10+.
What are the key properties of 2-phenyldiazenylethanethioamide?
2-phenyldiazenylethanethioamide has a molecular weight of 179.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyldiazenylethanethioamide is sourced from PubChem (CID 87475270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).