5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole

C19H18Cl2N2S2 — CID 14675878

IUPAC5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccc(CSc2nc(-c3c(Cl)cccc3Cl)ns2)cc1
InChIInChI=1S/C19H18Cl2N2S2/c1-19(2,3)13-9-7-12(8-10-13)11-24-18-22-17(23-25-18)16-14(20)5-4-6-15(16)21/h4-10H,11H2,1-3H3
InChIKeyKPLQRXJZNYRLLY-UHFFFAOYSA-N
MW409.41 g/mol
LogP7.10
Rot. Bonds4

About 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole

5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole (PubChem CID 14675878) has the molecular formula C19H18Cl2N2S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole
PubChem CID14675878
Molecular FormulaC19H18Cl2N2S2
Molecular Weight409.41 g/mol
Exact Mass408.03
IUPAC Name5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccc(CSc2nc(-c3c(Cl)cccc3Cl)ns2)cc1
InChIInChI=1S/C19H18Cl2N2S2/c1-19(2,3)13-9-7-12(8-10-13)11-24-18-22-17(23-25-18)16-14(20)5-4-6-15(16)21/h4-10H,11H2,1-3H3
InChIKeyKPLQRXJZNYRLLY-UHFFFAOYSA-N
XLogP7.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-5-[(2,6-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 2048336
5-[(4-Tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 14675817
3-[(2,6-Dichlorophenyl)methyl]-5-ethylsulfanyl-1,2,4-thiadiazole
CID 169015875
5-{[4-(Tert-butyl)phenyl]methylthio}-3-(2-chlorophenyl)-1,2,4-triazole-4-ylami ne
CID 1577985
3-(4-tert-butylphenyl)-5-[(2,6-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 1988574
3-(4-tert-butylphenyl)-5-[(2-chlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 2338798
3-(4-tert-butylphenyl)-5-[(2,6-dichlorobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
CID 2438924
3-(4-tert-butylphenyl)-5-[(2,6-dichlorobenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazole
CID 2438945
3-(4-tert-butylphenyl)-5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 3507861
3-(2,4-Dichlorophenyl)-5-{[4-(tert-butyl)phenyl]methylthio}-1,2,4-triazole-4-y lamine
CID 4204212
3-(4-Tert-butylphenyl)-6-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4277036
5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 19060663

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole (CID 14675878) is 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole is CC(C)(C)c1ccc(CSc2nc(-c3c(Cl)cccc3Cl)ns2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole?
The InChIKey is KPLQRXJZNYRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2S2/c1-19(2,3)13-9-7-12(8-10-13)11-24-18-22-17(23-25-18)16-14(20)5-4-6-15(16)21/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole?
5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole has a molecular weight of 409.41 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 14675878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).