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

C12H13N3OS2 — CID 3342540

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-2-10(16)13-11-14-15-12(18-11)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
InChIKeyPLASWWTUVLHDCF-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.18
Rot. Bonds5

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 3342540) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID3342540
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C12H13N3OS2/c1-2-10(16)13-11-14-15-12(18-11)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
InChIKeyPLASWWTUVLHDCF-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 3342540) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCC(=O)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is PLASWWTUVLHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-2-10(16)13-11-14-15-12(18-11)17-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 279.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 3342540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).