2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole

C18H26N2OS2 — CID 10831725

IUPAC2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCOc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C
InChIInChI=1S/C18H26N2OS2/c1-17(2,3)12-9-11(15-19-20-16(22-8)23-15)10-13(14(12)21-7)18(4,5)6/h9-10H,1-8H3
InChIKeyMPSSPWJTHOFOCH-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.53
Rot. Bonds3

About 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole

2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 10831725) has the molecular formula C18H26N2OS2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID10831725
Molecular FormulaC18H26N2OS2
Molecular Weight350.55 g/mol
Exact Mass350.15
IUPAC Name2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCOc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C
InChIInChI=1S/C18H26N2OS2/c1-17(2,3)12-9-11(15-19-20-16(22-8)23-15)10-13(14(12)21-7)18(4,5)6/h9-10H,1-8H3
InChIKeyMPSSPWJTHOFOCH-UHFFFAOYSA-N
XLogP5.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole (CID 10831725) is 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole is COc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C.
What is the InChIKey of 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is MPSSPWJTHOFOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS2/c1-17(2,3)12-9-11(15-19-20-16(22-8)23-15)10-13(14(12)21-7)18(4,5)6/h9-10H,1-8H3.
What are the key properties of 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole?
2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 350.55 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-methoxyphenyl)-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 10831725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).