4-methylpiperazine-1-carbothioamide

C6H13N3S — CID 2113086

IUPAC4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(N)=S)CC1
InChIInChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)
InChIKeyQFACSDPLAUCZBD-UHFFFAOYSA-N
MW159.26 g/mol
LogP-0.52
Rot. Bonds

About 4-methylpiperazine-1-carbothioamide

4-methylpiperazine-1-carbothioamide (PubChem CID 2113086) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methylpiperazine-1-carbothioamide
PubChem CID2113086
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(N)=S)CC1
InChIInChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)
InChIKeyQFACSDPLAUCZBD-UHFFFAOYSA-N
XLogP-0.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-methylpiperazine-1-carbothioamide (CID 2113086) is 4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-methylpiperazine-1-carbothioamide is CN1CCN(C(N)=S)CC1.
What is the InChIKey of 4-methylpiperazine-1-carbothioamide?
The InChIKey is QFACSDPLAUCZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10).
What are the key properties of 4-methylpiperazine-1-carbothioamide?
4-methylpiperazine-1-carbothioamide has a molecular weight of 159.26 g/mol, XLogP of -0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 2113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).