2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole

C14H12N2S3 — CID 47095910

IUPAC2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C14H12N2S3/c1-17-13-15-16-14(19-13)18-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
InChIKeyGYYUIKIGKCXMEY-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.71
Rot. Bonds4

About 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole

2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole (PubChem CID 47095910) has the molecular formula C14H12N2S3 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
PubChem CID47095910
Molecular FormulaC14H12N2S3
Molecular Weight304.47 g/mol
Exact Mass304.02
IUPAC Name2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C14H12N2S3/c1-17-13-15-16-14(19-13)18-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
InChIKeyGYYUIKIGKCXMEY-UHFFFAOYSA-N
XLogP4.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole (CID 47095910) is 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole is CSc1nnc(SCc2cccc3ccccc23)s1.
What is the InChIKey of 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is GYYUIKIGKCXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S3/c1-17-13-15-16-14(19-13)18-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3.
What are the key properties of 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole?
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 304.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 47095910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).