3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine

C9H8ClN3S2 — CID 728873

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(SCc2ccccc2Cl)ns1
InChIInChI=1S/C9H8ClN3S2/c10-7-4-2-1-3-6(7)5-14-9-12-8(11)15-13-9/h1-4H,5H2,(H2,11,12,13)
InChIKeyYAMYRJAFKHIKNT-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.07
Rot. Bonds3

About 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine

3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine (PubChem CID 728873) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
PubChem CID728873
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(SCc2ccccc2Cl)ns1
InChIInChI=1S/C9H8ClN3S2/c10-7-4-2-1-3-6(7)5-14-9-12-8(11)15-13-9/h1-4H,5H2,(H2,11,12,13)
InChIKeyYAMYRJAFKHIKNT-UHFFFAOYSA-N
XLogP3.07
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Benzylsulfanyl)-1,2,4-thiadiazol-5-amine
CID 563449
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
3-(4-Fluoro-benzylsulfanyl)-[1,2,4]thiadiazol-5-ylamine
CID 573032
3-(2-Methyl-benzylsulfanyl)-[1,2,4]thiadiazol-5-ylamine
CID 1088127
3-[(2,4-Dichlorobenzyl)thio]-1,2,4-thiadiazol-5-amine
CID 712941
3-[(4-Chlorobenzyl)thio]-1,2,4-thiadiazol-5-amine
CID 847777
3-Amino-5-benzylthio-1,2,4-thiadiazole
CID 2756351
3,5-Bis((4-chlorobenzyl)thio)-1,2,4-thiadiazole
CID 2063964
5-[(4-Chlorobenzyl)thio]-3-(methylthio)-1,2,4-thiadiazole
CID 1266364
3-Chloro-5-(2-chlorobenzylsulfinyl)-1,2,4-thiadiazole
CID 2761346
3-[(3-Methylbenzyl)sulfanyl]-1,2,4-thiadiazol-5-amine
CID 16637273
3-[(2-Phenylethyl)sulfanyl]-1,2,4-thiadiazol-5-amine
CID 17186007

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine (CID 728873) is 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine is Nc1nc(SCc2ccccc2Cl)ns1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is YAMYRJAFKHIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c10-7-4-2-1-3-6(7)5-14-9-12-8(11)15-13-9/h1-4H,5H2,(H2,11,12,13).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine?
3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 257.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 728873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).