1-methyl-1-piperazin-1-ylthiourea

C6H14N4S — CID 87467772

IUPAC1-methyl-1-piperazin-1-ylthiourea
SMILESCN(C(N)=S)N1CCNCC1
InChIInChI=1S/C6H14N4S/c1-9(6(7)11)10-4-2-8-3-5-10/h8H,2-5H2,1H3,(H2,7,11)
InChIKeyOQBXOYMFZUZCPT-UHFFFAOYSA-N
MW174.27 g/mol
LogP-1.02
Rot. Bonds1

About 1-methyl-1-piperazin-1-ylthiourea

1-methyl-1-piperazin-1-ylthiourea (PubChem CID 87467772) has the molecular formula C6H14N4S and a molecular weight of 174.27 g/mol. Its IUPAC name is 1-methyl-1-piperazin-1-ylthiourea.

Molecular Properties

Compound Name1-methyl-1-piperazin-1-ylthiourea
PubChem CID87467772
Molecular FormulaC6H14N4S
Molecular Weight174.27 g/mol
Exact Mass174.09
IUPAC Name1-methyl-1-piperazin-1-ylthiourea
SMILESCN(C(N)=S)N1CCNCC1
InChIInChI=1S/C6H14N4S/c1-9(6(7)11)10-4-2-8-3-5-10/h8H,2-5H2,1H3,(H2,7,11)
InChIKeyOQBXOYMFZUZCPT-UHFFFAOYSA-N
XLogP-1.02
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-1.02
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 1-methyl-1-piperazin-1-ylthiourea?
The IUPAC name of 1-methyl-1-piperazin-1-ylthiourea (CID 87467772) is 1-methyl-1-piperazin-1-ylthiourea.
What is the SMILES notation for 1-methyl-1-piperazin-1-ylthiourea?
The canonical SMILES for 1-methyl-1-piperazin-1-ylthiourea is CN(C(N)=S)N1CCNCC1.
What is the InChIKey of 1-methyl-1-piperazin-1-ylthiourea?
The InChIKey is OQBXOYMFZUZCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4S/c1-9(6(7)11)10-4-2-8-3-5-10/h8H,2-5H2,1H3,(H2,7,11).
What are the key properties of 1-methyl-1-piperazin-1-ylthiourea?
1-methyl-1-piperazin-1-ylthiourea has a molecular weight of 174.27 g/mol, XLogP of -1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-piperazin-1-ylthiourea is sourced from PubChem (CID 87467772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).