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

C15H12BrN3S — CID 10569573

IUPAC5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine
SMILESCn1nc(-c2cccc(Br)c2)s/c1=N\c1ccccc1
InChIInChI=1S/C15H12BrN3S/c1-19-15(17-13-8-3-2-4-9-13)20-14(18-19)11-6-5-7-12(16)10-11/h2-10H,1H3/b17-15-
InChIKeyTWNJKTILYITWTK-ICFOKQHNSA-N
MW346.25 g/mol
LogP4.14
Rot. Bonds2

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

5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 10569573) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID10569573
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine
SMILESCn1nc(-c2cccc(Br)c2)s/c1=N\c1ccccc1
InChIInChI=1S/C15H12BrN3S/c1-19-15(17-13-8-3-2-4-9-13)20-14(18-19)11-6-5-7-12(16)10-11/h2-10H,1H3/b17-15-
InChIKeyTWNJKTILYITWTK-ICFOKQHNSA-N
XLogP4.14
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine (CID 10569573) is 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine is Cn1nc(-c2cccc(Br)c2)s/c1=N\c1ccccc1.
What is the InChIKey of 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is TWNJKTILYITWTK-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H12BrN3S/c1-19-15(17-13-8-3-2-4-9-13)20-14(18-19)11-6-5-7-12(16)10-11/h2-10H,1H3/b17-15-.
What are the key properties of 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine?
5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 346.25 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-methyl-N-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 10569573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).