N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C19H22BrN3S — CID 11338645

IUPACN-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCC/N=c1\nc(-c2ccccc2)n(-c2cccc(C)c2)s1
InChIInChI=1S/C19H21N3S.BrH/c1-3-4-13-20-19-21-18(16-10-6-5-7-11-16)22(23-19)17-12-8-9-15(2)14-17;/h5-12,14H,3-4,13H2,1-2H3;1H/b20-19+;
InChIKeyAGVKYIINPCGMJP-RZLHGTIFSA-N
MW404.38 g/mol
LogP5.19
Rot. Bonds5

About N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide

N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 11338645) has the molecular formula C19H22BrN3S and a molecular weight of 404.38 g/mol. Its IUPAC name is N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound NameN-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID11338645
Molecular FormulaC19H22BrN3S
Molecular Weight404.38 g/mol
Exact Mass403.07
IUPAC NameN-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCC/N=c1\nc(-c2ccccc2)n(-c2cccc(C)c2)s1
InChIInChI=1S/C19H21N3S.BrH/c1-3-4-13-20-19-21-18(16-10-6-5-7-11-16)22(23-19)17-12-8-9-15(2)14-17;/h5-12,14H,3-4,13H2,1-2H3;1H/b20-19+;
InChIKeyAGVKYIINPCGMJP-RZLHGTIFSA-N
XLogP5.19
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 11338645) is N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.CCCC/N=c1\nc(-c2ccccc2)n(-c2cccc(C)c2)s1.
What is the InChIKey of N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is AGVKYIINPCGMJP-RZLHGTIFSA-N. The full InChI is InChI=1S/C19H21N3S.BrH/c1-3-4-13-20-19-21-18(16-10-6-5-7-11-16)22(23-19)17-12-8-9-15(2)14-17;/h5-12,14H,3-4,13H2,1-2H3;1H/b20-19+;.
What are the key properties of N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 404.38 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 11338645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).