4-phenylthiadiazole-5-carbaldehyde

C9H6N2OS — CID 639115

IUPAC4-phenylthiadiazole-5-carbaldehyde
SMILESO=Cc1snnc1-c1ccccc1
InChIInChI=1S/C9H6N2OS/c12-6-8-9(10-11-13-8)7-4-2-1-3-5-7/h1-6H
InChIKeyFMWMVHPGBACFAT-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.02
Rot. Bonds2

About 4-phenylthiadiazole-5-carbaldehyde

4-phenylthiadiazole-5-carbaldehyde (PubChem CID 639115) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 4-phenylthiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-phenylthiadiazole-5-carbaldehyde
PubChem CID639115
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name4-phenylthiadiazole-5-carbaldehyde
SMILESO=Cc1snnc1-c1ccccc1
InChIInChI=1S/C9H6N2OS/c12-6-8-9(10-11-13-8)7-4-2-1-3-5-7/h1-6H
InChIKeyFMWMVHPGBACFAT-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylthiadiazole-5-carbaldehyde?
The IUPAC name of 4-phenylthiadiazole-5-carbaldehyde (CID 639115) is 4-phenylthiadiazole-5-carbaldehyde.
What is the SMILES notation for 4-phenylthiadiazole-5-carbaldehyde?
The canonical SMILES for 4-phenylthiadiazole-5-carbaldehyde is O=Cc1snnc1-c1ccccc1.
What is the InChIKey of 4-phenylthiadiazole-5-carbaldehyde?
The InChIKey is FMWMVHPGBACFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c12-6-8-9(10-11-13-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4-phenylthiadiazole-5-carbaldehyde?
4-phenylthiadiazole-5-carbaldehyde has a molecular weight of 190.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylthiadiazole-5-carbaldehyde is sourced from PubChem (CID 639115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).