5-benzylsulfanyl-1,2,4-thiadiazol-3-amine

C9H9N3S2 — CID 2756351

IUPAC5-benzylsulfanyl-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(SCc2ccccc2)n1
InChIInChI=1S/C9H9N3S2/c10-8-11-9(14-12-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKeyVTSHLDJUHMNAIL-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.41
Rot. Bonds3

About 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine

5-benzylsulfanyl-1,2,4-thiadiazol-3-amine (PubChem CID 2756351) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-1,2,4-thiadiazol-3-amine
PubChem CID2756351
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-benzylsulfanyl-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(SCc2ccccc2)n1
InChIInChI=1S/C9H9N3S2/c10-8-11-9(14-12-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKeyVTSHLDJUHMNAIL-UHFFFAOYSA-N
XLogP2.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine (CID 2756351) is 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine is Nc1nsc(SCc2ccccc2)n1.
What is the InChIKey of 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine?
The InChIKey is VTSHLDJUHMNAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c10-8-11-9(14-12-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12).
What are the key properties of 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine?
5-benzylsulfanyl-1,2,4-thiadiazol-3-amine has a molecular weight of 223.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 2756351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).