N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide

C12H9ClN4OS2 — CID 47382764

IUPACN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide
SMILESN#CCSCC(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C12H9ClN4OS2/c13-9-4-2-1-3-8(9)11-16-17-12(20-11)15-10(18)7-19-6-5-14/h1-4H,6-7H2,(H,15,17,18)
InChIKeyNPRFXWIEQYAZIN-UHFFFAOYSA-N
MW324.82 g/mol
LogP3.05
Rot. Bonds5

About N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide (PubChem CID 47382764) has the molecular formula C12H9ClN4OS2 and a molecular weight of 324.82 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide
PubChem CID47382764
Molecular FormulaC12H9ClN4OS2
Molecular Weight324.82 g/mol
Exact Mass323.99
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide
SMILESN#CCSCC(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C12H9ClN4OS2/c13-9-4-2-1-3-8(9)11-16-17-12(20-11)15-10(18)7-19-6-5-14/h1-4H,6-7H2,(H,15,17,18)
InChIKeyNPRFXWIEQYAZIN-UHFFFAOYSA-N
XLogP3.05
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide (CID 47382764) is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide is N#CCSCC(=O)Nc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is NPRFXWIEQYAZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS2/c13-9-4-2-1-3-8(9)11-16-17-12(20-11)15-10(18)7-19-6-5-14/h1-4H,6-7H2,(H,15,17,18).
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide?
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 324.82 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 47382764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).