2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole

C15H15N3S2 — CID 134122259

IUPAC2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole
SMILESCc1ccc(C)n1-c1nnc(SCc2ccccc2)s1
InChIInChI=1S/C15H15N3S2/c1-11-8-9-12(2)18(11)14-16-17-15(20-14)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyLLJJYQNKDXWGDI-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.24
Rot. Bonds4

About 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole

2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole (PubChem CID 134122259) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole
PubChem CID134122259
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole
SMILESCc1ccc(C)n1-c1nnc(SCc2ccccc2)s1
InChIInChI=1S/C15H15N3S2/c1-11-8-9-12(2)18(11)14-16-17-15(20-14)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyLLJJYQNKDXWGDI-UHFFFAOYSA-N
XLogP4.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazole
CID 30863381
2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole
CID 2747618
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 562782
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 4920718
2-(benzyldisulfanyl)-5-methyl-1,3,4-thiadiazole
CID 86193876
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3463371
2-benzylsulfanyl-5-pyrazin-2-yl-1,3,4-thiadiazole
CID 2746820

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole (CID 134122259) is 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole is Cc1ccc(C)n1-c1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole?
The InChIKey is LLJJYQNKDXWGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-11-8-9-12(2)18(11)14-16-17-15(20-14)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole?
2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole has a molecular weight of 301.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 134122259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).