3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione

C15H11BrClN3OS — CID 3104625

IUPAC3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CNc1ccc(Br)cc1
InChIInChI=1S/C15H11BrClN3OS/c16-10-5-7-11(8-6-10)18-9-20-15(22)21-14(19-20)12-3-1-2-4-13(12)17/h1-8,18H,9H2
InChIKeyFEVCNMLHAYCTSY-UHFFFAOYSA-N
MW396.70 g/mol
LogP5.36
Rot. Bonds4

About 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione

3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 3104625) has the molecular formula C15H11BrClN3OS and a molecular weight of 396.70 g/mol. Its IUPAC name is 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID3104625
Molecular FormulaC15H11BrClN3OS
Molecular Weight396.70 g/mol
Exact Mass394.95
IUPAC Name3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CNc1ccc(Br)cc1
InChIInChI=1S/C15H11BrClN3OS/c16-10-5-7-11(8-6-10)18-9-20-15(22)21-14(19-20)12-3-1-2-4-13(12)17/h1-8,18H,9H2
InChIKeyFEVCNMLHAYCTSY-UHFFFAOYSA-N
XLogP5.36
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione (CID 3104625) is 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Cl)nn1CNc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is FEVCNMLHAYCTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3OS/c16-10-5-7-11(8-6-10)18-9-20-15(22)21-14(19-20)12-3-1-2-4-13(12)17/h1-8,18H,9H2.
What are the key properties of 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione?
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 396.70 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3104625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).