N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

C12H13N3OS2 — CID 834017

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
SMILESCSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,16)
InChIKeyQMTRJIWCSSFRSQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.83
Rot. Bonds5

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide (PubChem CID 834017) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
PubChem CID834017
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
SMILESCSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,16)
InChIKeyQMTRJIWCSSFRSQ-UHFFFAOYSA-N
XLogP2.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.83
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-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide (CID 834017) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide is CSc1nnc(NC(=O)CCc2ccccc2)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
The InChIKey is QMTRJIWCSSFRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,16).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide has a molecular weight of 279.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 834017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).