5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

C15H12BrN3S — CID 5270816

IUPAC5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C15H12BrN3S/c1-10-2-8-13(9-3-10)17-15-19-18-14(20-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,19)
InChIKeyGBYLUTDNWQNRBR-UHFFFAOYSA-N
MW346.25 g/mol
LogP5.02
Rot. Bonds3

About 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 5270816) has the molecular formula C15H12BrN3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID5270816
Molecular FormulaC15H12BrN3S
Molecular Weight346.25 g/mol
Exact Mass344.99
IUPAC Name5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C15H12BrN3S/c1-10-2-8-13(9-3-10)17-15-19-18-14(20-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,19)
InChIKeyGBYLUTDNWQNRBR-UHFFFAOYSA-N
XLogP5.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 5270816) is 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is GBYLUTDNWQNRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S/c1-10-2-8-13(9-3-10)17-15-19-18-14(20-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,19).
What are the key properties of 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 346.25 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 5270816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).