N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H19N3O2S2 — CID 806188

IUPACN-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2c(C)cc(C)c(C(C)=O)c2C)s1
InChIInChI=1S/C16H19N3O2S2/c1-8-6-9(2)14(11(4)20)10(3)13(8)7-22-16-19-18-15(23-16)17-12(5)21/h6H,7H2,1-5H3,(H,17,18,21)
InChIKeyMCKJHNUCYFJIHM-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.92
Rot. Bonds5

About N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 806188) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID806188
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC NameN-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2c(C)cc(C)c(C(C)=O)c2C)s1
InChIInChI=1S/C16H19N3O2S2/c1-8-6-9(2)14(11(4)20)10(3)13(8)7-22-16-19-18-15(23-16)17-12(5)21/h6H,7H2,1-5H3,(H,17,18,21)
InChIKeyMCKJHNUCYFJIHM-UHFFFAOYSA-N
XLogP3.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 673893
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2086647
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
N-(5-((4-(tert-butyl)-2,6-dimethylbenzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 951335
N-(5-{[2-(2-naphthyl)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide
CID 2294457
N-(5-{[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 3157351
N-{5-[(2-oxopropyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-phenylpropanamide
CID 892951
N-(5-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 975509
N-(5-((2-(9H-fluoren-2-yl)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 1318935
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-oxo-1H-isothiochromene-3-carboxamide
CID 16648953
N-{5-[(2-oxo-2-phenylethyl)thio]-1,3,4-thiadiazol-2-yl}acetamide
CID 717874
1-(3-{[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2,4,6-trimethylphenyl)ethanone
CID 892721

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 806188) is N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCc2c(C)cc(C)c(C(C)=O)c2C)s1.
What is the InChIKey of N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MCKJHNUCYFJIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-8-6-9(2)14(11(4)20)10(3)13(8)7-22-16-19-18-15(23-16)17-12(5)21/h6H,7H2,1-5H3,(H,17,18,21).
What are the key properties of N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 349.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 806188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).