N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide

C12H13N3OS2 — CID 871615

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C12H13N3OS2/c1-3-17-12-15-14-11(18-12)13-10(16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14,16)
InChIKeyFXBZGRAJYQNAFJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.21
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide (PubChem CID 871615) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
PubChem CID871615
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
SMILESCCSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C12H13N3OS2/c1-3-17-12-15-14-11(18-12)13-10(16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14,16)
InChIKeyFXBZGRAJYQNAFJ-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide (CID 871615) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide is CCSc1nnc(NC(=O)c2ccc(C)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide?
The InChIKey is FXBZGRAJYQNAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-3-17-12-15-14-11(18-12)13-10(16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14,16).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide has a molecular weight of 279.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide is sourced from PubChem (CID 871615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).