N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C12H11N3O2S2 — CID 717874

IUPACN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H11N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeyCTBSGSQYJYHUAP-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.47
Rot. Bonds5

About N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 717874) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID717874
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC NameN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H11N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeyCTBSGSQYJYHUAP-UHFFFAOYSA-N
XLogP2.47
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.47
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

N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1227914
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
Methyl 2-((5-(3-phenylpropanamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 8438755
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3771982
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2267523
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2441871
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294

Frequently Asked Questions

What is the IUPAC name of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 717874) is N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is CTBSGSQYJYHUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,16).
What are the key properties of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 293.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 717874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).