2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole

C23H25BrN2S — CID 3937475

IUPAC2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole
SMILESCCCC1CCC(c2ccc(-c3nnc(-c4ccccc4Br)s3)cc2)CC1
InChIInChI=1S/C23H25BrN2S/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-25-26-23(27-22)20-6-3-4-7-21(20)24/h3-4,6-7,12-17H,2,5,8-11H2,1H3
InChIKeyRDERTAZVIRVDOU-UHFFFAOYSA-N
MW441.44 g/mol
LogP7.71
Rot. Bonds5

About 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole

2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole (PubChem CID 3937475) has the molecular formula C23H25BrN2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole
PubChem CID3937475
Molecular FormulaC23H25BrN2S
Molecular Weight441.44 g/mol
Exact Mass440.09
IUPAC Name2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole
SMILESCCCC1CCC(c2ccc(-c3nnc(-c4ccccc4Br)s3)cc2)CC1
InChIInChI=1S/C23H25BrN2S/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-25-26-23(27-22)20-6-3-4-7-21(20)24/h3-4,6-7,12-17H,2,5,8-11H2,1H3
InChIKeyRDERTAZVIRVDOU-UHFFFAOYSA-N
XLogP7.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole (CID 3937475) is 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole is CCCC1CCC(c2ccc(-c3nnc(-c4ccccc4Br)s3)cc2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is RDERTAZVIRVDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2S/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)22-25-26-23(27-22)20-6-3-4-7-21(20)24/h3-4,6-7,12-17H,2,5,8-11H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole?
2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 441.44 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 3937475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).