4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde

C11H11N3OS — CID 87317532

IUPAC4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
SMILESCCNc1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C11H11N3OS/c1-2-12-11-14-13-10(16-11)9-5-3-8(7-15)4-6-9/h3-7H,2H2,1H3,(H,12,14)
InChIKeyGUKGXUZBFQSVBA-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.45
Rot. Bonds4

About 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde

4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde (PubChem CID 87317532) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
PubChem CID87317532
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
SMILESCCNc1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C11H11N3OS/c1-2-12-11-14-13-10(16-11)9-5-3-8(7-15)4-6-9/h3-7H,2H2,1H3,(H,12,14)
InChIKeyGUKGXUZBFQSVBA-UHFFFAOYSA-N
XLogP2.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The IUPAC name of 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde (CID 87317532) is 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde is CCNc1nnc(-c2ccc(C=O)cc2)s1.
What is the InChIKey of 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The InChIKey is GUKGXUZBFQSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-2-12-11-14-13-10(16-11)9-5-3-8(7-15)4-6-9/h3-7H,2H2,1H3,(H,12,14).
What are the key properties of 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde has a molecular weight of 233.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde is sourced from PubChem (CID 87317532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).