N-piperazin-1-ylethanethioamide

C6H13N3S — CID 155490144

IUPACN-piperazin-1-ylethanethioamide
SMILESCC(=S)NN1CCNCC1
InChIInChI=1S/C6H13N3S/c1-6(10)8-9-4-2-7-3-5-9/h7H,2-5H2,1H3,(H,8,10)
InChIKeyVAZKWJVMKCQYRB-UHFFFAOYSA-N
MW159.26 g/mol
LogP-0.26
Rot. Bonds1

About N-piperazin-1-ylethanethioamide

N-piperazin-1-ylethanethioamide (PubChem CID 155490144) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is N-piperazin-1-ylethanethioamide.

Molecular Properties

Compound NameN-piperazin-1-ylethanethioamide
PubChem CID155490144
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC NameN-piperazin-1-ylethanethioamide
SMILESCC(=S)NN1CCNCC1
InChIInChI=1S/C6H13N3S/c1-6(10)8-9-4-2-7-3-5-9/h7H,2-5H2,1H3,(H,8,10)
InChIKeyVAZKWJVMKCQYRB-UHFFFAOYSA-N
XLogP-0.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-piperazin-1-ylethanethioamide?
The IUPAC name of N-piperazin-1-ylethanethioamide (CID 155490144) is N-piperazin-1-ylethanethioamide.
What is the SMILES notation for N-piperazin-1-ylethanethioamide?
The canonical SMILES for N-piperazin-1-ylethanethioamide is CC(=S)NN1CCNCC1.
What is the InChIKey of N-piperazin-1-ylethanethioamide?
The InChIKey is VAZKWJVMKCQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-6(10)8-9-4-2-7-3-5-9/h7H,2-5H2,1H3,(H,8,10).
What are the key properties of N-piperazin-1-ylethanethioamide?
N-piperazin-1-ylethanethioamide has a molecular weight of 159.26 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-piperazin-1-ylethanethioamide is sourced from PubChem (CID 155490144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).