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

C6H8ClN3OS2 — CID 130891361

IUPAC2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide
SMILESCSc1nsc(NC(=O)C(C)Cl)n1
InChIInChI=1S/C6H8ClN3OS2/c1-3(7)4(11)8-5-9-6(12-2)10-13-5/h3H,1-2H3,(H,8,9,10,11)
InChIKeyBSTHYDLWFLKXFT-UHFFFAOYSA-N
MW237.74 g/mol
LogP1.83
Rot. Bonds3

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

2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide (PubChem CID 130891361) has the molecular formula C6H8ClN3OS2 and a molecular weight of 237.74 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide
PubChem CID130891361
Molecular FormulaC6H8ClN3OS2
Molecular Weight237.74 g/mol
Exact Mass236.98
IUPAC Name2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide
SMILESCSc1nsc(NC(=O)C(C)Cl)n1
InChIInChI=1S/C6H8ClN3OS2/c1-3(7)4(11)8-5-9-6(12-2)10-13-5/h3H,1-2H3,(H,8,9,10,11)
InChIKeyBSTHYDLWFLKXFT-UHFFFAOYSA-N
XLogP1.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide?
The IUPAC name of 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide (CID 130891361) is 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide is CSc1nsc(NC(=O)C(C)Cl)n1.
What is the InChIKey of 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide?
The InChIKey is BSTHYDLWFLKXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3OS2/c1-3(7)4(11)8-5-9-6(12-2)10-13-5/h3H,1-2H3,(H,8,9,10,11).
What are the key properties of 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide?
2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide has a molecular weight of 237.74 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)propanamide is sourced from PubChem (CID 130891361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).