3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole

C16H12Cl2N2S3 — CID 2063964

IUPAC3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESClc1ccc(CSc2nsc(SCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H12Cl2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyBZFSLWNLOURZHS-UHFFFAOYSA-N
MW399.39 g/mol
LogP6.43
Rot. Bonds6

About 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole

3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole (PubChem CID 2063964) has the molecular formula C16H12Cl2N2S3 and a molecular weight of 399.39 g/mol. Its IUPAC name is 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole
PubChem CID2063964
Molecular FormulaC16H12Cl2N2S3
Molecular Weight399.39 g/mol
Exact Mass397.95
IUPAC Name3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESClc1ccc(CSc2nsc(SCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H12Cl2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyBZFSLWNLOURZHS-UHFFFAOYSA-N
XLogP6.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 12151383
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CID 51051749
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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole (CID 2063964) is 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole is Clc1ccc(CSc2nsc(SCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
The InChIKey is BZFSLWNLOURZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S3/c17-13-5-1-11(2-6-13)9-21-15-19-16(23-20-15)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2.
What are the key properties of 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole?
3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole has a molecular weight of 399.39 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 2063964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).