3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide

C17H18BrN3OS — CID 11326790

IUPAC3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide
SMILESBr.OCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C17H17N3OS.BrH/c21-13-7-12-18-17-19-16(14-8-3-1-4-9-14)20(22-17)15-10-5-2-6-11-15;/h1-6,8-11,21H,7,12-13H2;1H/b18-17+;
InChIKeyBMQLSLLRXJGQMW-ZAGWXBKKSA-N
MW392.32 g/mol
LogP3.46
Rot. Bonds5

About 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide

3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide (PubChem CID 11326790) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide.

Molecular Properties

Compound Name3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide
PubChem CID11326790
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide
SMILESBr.OCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C17H17N3OS.BrH/c21-13-7-12-18-17-19-16(14-8-3-1-4-9-14)20(22-17)15-10-5-2-6-11-15;/h1-6,8-11,21H,7,12-13H2;1H/b18-17+;
InChIKeyBMQLSLLRXJGQMW-ZAGWXBKKSA-N
XLogP3.46
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide?
The IUPAC name of 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide (CID 11326790) is 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide.
What is the SMILES notation for 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide?
The canonical SMILES for 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide is Br.OCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1.
What is the InChIKey of 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide?
The InChIKey is BMQLSLLRXJGQMW-ZAGWXBKKSA-N. The full InChI is InChI=1S/C17H17N3OS.BrH/c21-13-7-12-18-17-19-16(14-8-3-1-4-9-14)20(22-17)15-10-5-2-6-11-15;/h1-6,8-11,21H,7,12-13H2;1H/b18-17+;.
What are the key properties of 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide?
3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide has a molecular weight of 392.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide is sourced from PubChem (CID 11326790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).