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

C9H9N3O2S2 — CID 11988251

IUPAC3-benzylsulfonyl-1,2,4-thiadiazol-5-amine
SMILESNc1nc(S(=O)(=O)Cc2ccccc2)ns1
InChIInChI=1S/C9H9N3O2S2/c10-8-11-9(12-15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
InChIKeyQSNVZCOWPJTFMF-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.09
Rot. Bonds3

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

3-benzylsulfonyl-1,2,4-thiadiazol-5-amine (PubChem CID 11988251) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-benzylsulfonyl-1,2,4-thiadiazol-5-amine
PubChem CID11988251
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name3-benzylsulfonyl-1,2,4-thiadiazol-5-amine
SMILESNc1nc(S(=O)(=O)Cc2ccccc2)ns1
InChIInChI=1S/C9H9N3O2S2/c10-8-11-9(12-15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
InChIKeyQSNVZCOWPJTFMF-UHFFFAOYSA-N
XLogP1.09
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Benzylsulfanyl)-1,2,4-thiadiazol-5-amine
CID 563449
3-(4-Fluoro-benzylsulfanyl)-[1,2,4]thiadiazol-5-ylamine
CID 573032
3-(2-Methyl-benzylsulfanyl)-[1,2,4]thiadiazol-5-ylamine
CID 1088127
N-(5-Amino-1,2,4-thiadiazol-3-yl)-4-methylbenzenesulfonamide
CID 651962
3-Amino-5-benzylthio-1,2,4-thiadiazole
CID 2756351
5-[(1,1-Dioxido-1-benzothien-3-yl)sulfanyl]-3-(methylsulfanyl)-1,2,4-thiadiazole
CID 15944390
3-Chloro-5-(2-fluorobenzylsulfinyl)-1,2,4-thiadiazole
CID 2761344
3-[(4-Fluorobenzyl)sulfonyl]-1,2,4-thiadiazol-5-amine
CID 17155034
5-[(3-Fluorophenyl)methanesulfonyl]-3-methoxy-1,2,4-thiadiazole
CID 15982123
5-[(4-Fluorophenyl)methanesulfonyl]-3-methoxy-1,2,4-thiadiazole
CID 15982124
3-Methoxy-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1,2,4-thiadiazole
CID 15982128
5-Chloro-3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]-1,2,4-thiadiazole
CID 18943312

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine (CID 11988251) is 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine is Nc1nc(S(=O)(=O)Cc2ccccc2)ns1.
What is the InChIKey of 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine?
The InChIKey is QSNVZCOWPJTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c10-8-11-9(12-15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12).
What are the key properties of 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine?
3-benzylsulfonyl-1,2,4-thiadiazol-5-amine has a molecular weight of 255.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 11988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).