3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C21H18BrN3OS — CID 70687827

IUPAC3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.COc1ccc(-c2n/c(=N/c3ccccc3)sn2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS.BrH/c1-25-19-14-12-16(13-15-19)20-23-21(22-17-8-4-2-5-9-17)26-24(20)18-10-6-3-7-11-18;/h2-15H,1H3;1H/b22-21-;
InChIKeyLXBOJEIRSAJLOF-SVXKRPBISA-N
MW440.37 g/mol
LogP5.42
Rot. Bonds4

About 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70687827) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70687827
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.COc1ccc(-c2n/c(=N/c3ccccc3)sn2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3OS.BrH/c1-25-19-14-12-16(13-15-19)20-23-21(22-17-8-4-2-5-9-17)26-24(20)18-10-6-3-7-11-18;/h2-15H,1H3;1H/b22-21-;
InChIKeyLXBOJEIRSAJLOF-SVXKRPBISA-N
XLogP5.42
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70687827) is 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.COc1ccc(-c2n/c(=N/c3ccccc3)sn2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is LXBOJEIRSAJLOF-SVXKRPBISA-N. The full InChI is InChI=1S/C21H17N3OS.BrH/c1-25-19-14-12-16(13-15-19)20-23-21(22-17-8-4-2-5-9-17)26-24(20)18-10-6-3-7-11-18;/h2-15H,1H3;1H/b22-21-;.
What are the key properties of 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 440.37 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N,2-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70687827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).