1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone

C10H9N3OS2 — CID 73350946

IUPAC1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone
SMILESO=C(CNc1n[nH]c(=S)s1)c1ccccc1
InChIInChI=1S/C10H9N3OS2/c14-8(7-4-2-1-3-5-7)6-11-9-12-13-10(15)16-9/h1-5H,6H2,(H,11,12)(H,13,15)
InChIKeyLIAZEOWSLWXNHL-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.50
Rot. Bonds4

About 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone

1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone (PubChem CID 73350946) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone
PubChem CID73350946
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone
SMILESO=C(CNc1n[nH]c(=S)s1)c1ccccc1
InChIInChI=1S/C10H9N3OS2/c14-8(7-4-2-1-3-5-7)6-11-9-12-13-10(15)16-9/h1-5H,6H2,(H,11,12)(H,13,15)
InChIKeyLIAZEOWSLWXNHL-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone?
The IUPAC name of 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone (CID 73350946) is 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone.
What is the SMILES notation for 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone?
The canonical SMILES for 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone is O=C(CNc1n[nH]c(=S)s1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone?
The InChIKey is LIAZEOWSLWXNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c14-8(7-4-2-1-3-5-7)6-11-9-12-13-10(15)16-9/h1-5H,6H2,(H,11,12)(H,13,15).
What are the key properties of 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone?
1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone has a molecular weight of 251.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]ethanone is sourced from PubChem (CID 73350946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).