3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole

C7H12N4S — CID 79501627

IUPAC3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole
SMILESc1nsnc1CN1CCNCC1
InChIInChI=1S/C7H12N4S/c1-3-11(4-2-8-1)6-7-5-9-12-10-7/h5,8H,1-4,6H2
InChIKeyRQNCRSPUYYSHCO-UHFFFAOYSA-N
MW184.27 g/mol
LogP-0.06
Rot. Bonds2

About 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole

3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole (PubChem CID 79501627) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole
PubChem CID79501627
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole
SMILESc1nsnc1CN1CCNCC1
InChIInChI=1S/C7H12N4S/c1-3-11(4-2-8-1)6-7-5-9-12-10-7/h5,8H,1-4,6H2
InChIKeyRQNCRSPUYYSHCO-UHFFFAOYSA-N
XLogP-0.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole (CID 79501627) is 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole is c1nsnc1CN1CCNCC1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole?
The InChIKey is RQNCRSPUYYSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-3-11(4-2-8-1)6-7-5-9-12-10-7/h5,8H,1-4,6H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole?
3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole has a molecular weight of 184.27 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-1,2,5-thiadiazole is sourced from PubChem (CID 79501627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).