(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate

C21H16N6OS — CID 6375113

IUPAC(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate
SMILESO=C(/C(=N\Nc1ccccc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N6OS/c28-19(16-10-4-1-5-11-16)20(23-22-17-12-6-2-7-13-17)29-21-24-25-26-27(21)18-14-8-3-9-15-18/h1-15,22H/b23-20+
InChIKeySVJGPVYWSQHLHX-BSYVCWPDSA-N
MW400.47 g/mol
LogP4.06
Rot. Bonds6

About (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate

(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate (PubChem CID 6375113) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate
PubChem CID6375113
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate
SMILESO=C(/C(=N\Nc1ccccc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N6OS/c28-19(16-10-4-1-5-11-16)20(23-22-17-12-6-2-7-13-17)29-21-24-25-26-27(21)18-14-8-3-9-15-18/h1-15,22H/b23-20+
InChIKeySVJGPVYWSQHLHX-BSYVCWPDSA-N
XLogP4.06
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate?
The IUPAC name of (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate (CID 6375113) is (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate.
What is the SMILES notation for (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate?
The canonical SMILES for (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate is O=C(/C(=N\Nc1ccccc1)Sc1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate?
The InChIKey is SVJGPVYWSQHLHX-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H16N6OS/c28-19(16-10-4-1-5-11-16)20(23-22-17-12-6-2-7-13-17)29-21-24-25-26-27(21)18-14-8-3-9-15-18/h1-15,22H/b23-20+.
What are the key properties of (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate?
(1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate has a molecular weight of 400.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl) (1E)-N-anilino-2-oxo-2-phenylethanimidothioate is sourced from PubChem (CID 6375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).