4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

C15H20N4OS2 — CID 4879084

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSc2nnc(N)s2)c(C)c1
InChIInChI=1S/C15H20N4OS2/c1-9-7-10(2)13(11(3)8-9)17-12(20)5-4-6-21-15-19-18-14(16)22-15/h7-8H,4-6H2,1-3H3,(H2,16,18)(H,17,20)
InChIKeyATIKMUGSWMDTMI-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.56
Rot. Bonds6

About 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 4879084) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID4879084
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSc2nnc(N)s2)c(C)c1
InChIInChI=1S/C15H20N4OS2/c1-9-7-10(2)13(11(3)8-9)17-12(20)5-4-6-21-15-19-18-14(16)22-15/h7-8H,4-6H2,1-3H3,(H2,16,18)(H,17,20)
InChIKeyATIKMUGSWMDTMI-UHFFFAOYSA-N
XLogP3.56
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (CID 4879084) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSc2nnc(N)s2)c(C)c1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is ATIKMUGSWMDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-9-7-10(2)13(11(3)8-9)17-12(20)5-4-6-21-15-19-18-14(16)22-15/h7-8H,4-6H2,1-3H3,(H2,16,18)(H,17,20).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 336.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 4879084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).