2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H21N3OS2 — CID 2059969

IUPAC2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1ccc(C(C)(C)C)c(SCC(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C16H21N3OS2/c1-10-6-7-12(16(3,4)5)13(8-10)21-9-14(20)17-15-19-18-11(2)22-15/h6-8H,9H2,1-5H3,(H,17,19,20)
InChIKeyITYRBLPCBQVJAP-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.18
Rot. Bonds4

About 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2059969) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2059969
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1ccc(C(C)(C)C)c(SCC(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C16H21N3OS2/c1-10-6-7-12(16(3,4)5)13(8-10)21-9-14(20)17-15-19-18-11(2)22-15/h6-8H,9H2,1-5H3,(H,17,19,20)
InChIKeyITYRBLPCBQVJAP-UHFFFAOYSA-N
XLogP4.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2059969) is 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1ccc(C(C)(C)C)c(SCC(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ITYRBLPCBQVJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-10-6-7-12(16(3,4)5)13(8-10)21-9-14(20)17-15-19-18-11(2)22-15/h6-8H,9H2,1-5H3,(H,17,19,20).
What are the key properties of 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 335.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2059969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).