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

C19H19ClN2S2 — CID 2731925

IUPAC2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H19ClN2S2/c1-19(2,3)15-8-6-14(7-9-15)17-21-22-18(24-17)23-12-13-4-10-16(20)11-5-13/h4-11H,12H2,1-3H3
InChIKeyAFPZOWWZCZYXIO-UHFFFAOYSA-N
MW374.96 g/mol
LogP6.45
Rot. Bonds4

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

2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 2731925) has the molecular formula C19H19ClN2S2 and a molecular weight of 374.96 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID2731925
Molecular FormulaC19H19ClN2S2
Molecular Weight374.96 g/mol
Exact Mass374.07
IUPAC Name2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H19ClN2S2/c1-19(2,3)15-8-6-14(7-9-15)17-21-22-18(24-17)23-12-13-4-10-16(20)11-5-13/h4-11H,12H2,1-3H3
InChIKeyAFPZOWWZCZYXIO-UHFFFAOYSA-N
XLogP6.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 2731925) is 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole is CC(C)(C)c1ccc(-c2nnc(SCc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is AFPZOWWZCZYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2S2/c1-19(2,3)15-8-6-14(7-9-15)17-21-22-18(24-17)23-12-13-4-10-16(20)11-5-13/h4-11H,12H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 374.96 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2731925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).