N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine

C16H15N3S — CID 11150224

IUPACN-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine
SMILESC/N=c1\nc(-c2ccccc2)n(-c2ccc(C)cc2)s1
InChIInChI=1S/C16H15N3S/c1-12-8-10-14(11-9-12)19-15(18-16(17-2)20-19)13-6-4-3-5-7-13/h3-11H,1-2H3/b17-16+
InChIKeyAYURKVVCUVKFLJ-WUKNDPDISA-N
MW281.38 g/mol
LogP3.44
Rot. Bonds2

About N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine

N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine (PubChem CID 11150224) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound NameN-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine
PubChem CID11150224
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC NameN-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine
SMILESC/N=c1\nc(-c2ccccc2)n(-c2ccc(C)cc2)s1
InChIInChI=1S/C16H15N3S/c1-12-8-10-14(11-9-12)19-15(18-16(17-2)20-19)13-6-4-3-5-7-13/h3-11H,1-2H3/b17-16+
InChIKeyAYURKVVCUVKFLJ-WUKNDPDISA-N
XLogP3.44
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.44
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-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
The IUPAC name of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine (CID 11150224) is N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
The canonical SMILES for N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine is C/N=c1\nc(-c2ccccc2)n(-c2ccc(C)cc2)s1.
What is the InChIKey of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
The InChIKey is AYURKVVCUVKFLJ-WUKNDPDISA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-8-10-14(11-9-12)19-15(18-16(17-2)20-19)13-6-4-3-5-7-13/h3-11H,1-2H3/b17-16+.
What are the key properties of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine?
N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine has a molecular weight of 281.38 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 11150224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).