5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine

C8H15N3O2S3 — CID 47115226

IUPAC5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCCS(C)(=O)=O)s1
InChIInChI=1S/C8H15N3O2S3/c1-3-4-9-7-10-11-8(15-7)14-5-6-16(2,12)13/h3-6H2,1-2H3,(H,9,10)
InChIKeyBFAIBRLPGJSNPC-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.50
Rot. Bonds7

About 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine

5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 47115226) has the molecular formula C8H15N3O2S3 and a molecular weight of 281.43 g/mol. Its IUPAC name is 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID47115226
Molecular FormulaC8H15N3O2S3
Molecular Weight281.43 g/mol
Exact Mass281.03
IUPAC Name5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCCS(C)(=O)=O)s1
InChIInChI=1S/C8H15N3O2S3/c1-3-4-9-7-10-11-8(15-7)14-5-6-16(2,12)13/h3-6H2,1-2H3,(H,9,10)
InChIKeyBFAIBRLPGJSNPC-UHFFFAOYSA-N
XLogP1.50
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine (CID 47115226) is 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(SCCS(C)(=O)=O)s1.
What is the InChIKey of 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BFAIBRLPGJSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S3/c1-3-4-9-7-10-11-8(15-7)14-5-6-16(2,12)13/h3-6H2,1-2H3,(H,9,10).
What are the key properties of 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 281.43 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47115226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).