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

C12H13N3OS — CID 123397173

IUPAC4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
SMILESCCCNc1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C12H13N3OS/c1-2-7-13-12-15-14-11(17-12)10-5-3-9(8-16)4-6-10/h3-6,8H,2,7H2,1H3,(H,13,15)
InChIKeyOIGBMOPNVCLMNH-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.84
Rot. Bonds5

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

4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde (PubChem CID 123397173) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
PubChem CID123397173
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
SMILESCCCNc1nnc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C12H13N3OS/c1-2-7-13-12-15-14-11(17-12)10-5-3-9(8-16)4-6-10/h3-6,8H,2,7H2,1H3,(H,13,15)
InChIKeyOIGBMOPNVCLMNH-UHFFFAOYSA-N
XLogP2.84
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.84
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-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The IUPAC name of 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde (CID 123397173) is 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde is CCCNc1nnc(-c2ccc(C=O)cc2)s1.
What is the InChIKey of 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
The InChIKey is OIGBMOPNVCLMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-7-13-12-15-14-11(17-12)10-5-3-9(8-16)4-6-10/h3-6,8H,2,7H2,1H3,(H,13,15).
What are the key properties of 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde?
4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde has a molecular weight of 247.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde is sourced from PubChem (CID 123397173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).