N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C15H14BrN3S — CID 11957689

IUPACN-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H/b16-15+;
InChIKeyYJYGOWVFDGULLL-GEEYTBSJSA-N
MW348.27 g/mol
LogP3.71
Rot. Bonds2

About N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 11957689) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound NameN-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID11957689
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC NameN-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H/b16-15+;
InChIKeyYJYGOWVFDGULLL-GEEYTBSJSA-N
XLogP3.71
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 11957689) is N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1.
What is the InChIKey of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is YJYGOWVFDGULLL-GEEYTBSJSA-N. The full InChI is InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H/b16-15+;.
What are the key properties of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 348.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 11957689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).