2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide

C9H15N5S2 — CID 65268198

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide
SMILESCc1nsc(N2CCN(CC(N)=S)CC2)n1
InChIInChI=1S/C9H15N5S2/c1-7-11-9(16-12-7)14-4-2-13(3-5-14)6-8(10)15/h2-6H2,1H3,(H2,10,15)
InChIKeyYWOHWKNHTXEKQU-UHFFFAOYSA-N
MW257.39 g/mol
LogP0.25
Rot. Bonds3

About 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide (PubChem CID 65268198) has the molecular formula C9H15N5S2 and a molecular weight of 257.39 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide
PubChem CID65268198
Molecular FormulaC9H15N5S2
Molecular Weight257.39 g/mol
Exact Mass257.08
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide
SMILESCc1nsc(N2CCN(CC(N)=S)CC2)n1
InChIInChI=1S/C9H15N5S2/c1-7-11-9(16-12-7)14-4-2-13(3-5-14)6-8(10)15/h2-6H2,1H3,(H2,10,15)
InChIKeyYWOHWKNHTXEKQU-UHFFFAOYSA-N
XLogP0.25
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.39
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide (CID 65268198) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide is Cc1nsc(N2CCN(CC(N)=S)CC2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is YWOHWKNHTXEKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S2/c1-7-11-9(16-12-7)14-4-2-13(3-5-14)6-8(10)15/h2-6H2,1H3,(H2,10,15).
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 257.39 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 65268198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).