4-acetyl-N-methylpiperazine-1-carbothioamide

C8H15N3OS — CID 13034321

IUPAC4-acetyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(C)=O)CC1
InChIInChI=1S/C8H15N3OS/c1-7(12)10-3-5-11(6-4-10)8(13)9-2/h3-6H2,1-2H3,(H,9,13)
InChIKeyYAJOVCAEBPIJBV-UHFFFAOYSA-N
MW201.29 g/mol
LogP-0.35
Rot. Bonds

About 4-acetyl-N-methylpiperazine-1-carbothioamide

4-acetyl-N-methylpiperazine-1-carbothioamide (PubChem CID 13034321) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 4-acetyl-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-methylpiperazine-1-carbothioamide
PubChem CID13034321
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name4-acetyl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(C)=O)CC1
InChIInChI=1S/C8H15N3OS/c1-7(12)10-3-5-11(6-4-10)8(13)9-2/h3-6H2,1-2H3,(H,9,13)
InChIKeyYAJOVCAEBPIJBV-UHFFFAOYSA-N
XLogP-0.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-0.35
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-acetyl-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-methylpiperazine-1-carbothioamide (CID 13034321) is 4-acetyl-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-methylpiperazine-1-carbothioamide?
The InChIKey is YAJOVCAEBPIJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-7(12)10-3-5-11(6-4-10)8(13)9-2/h3-6H2,1-2H3,(H,9,13).
What are the key properties of 4-acetyl-N-methylpiperazine-1-carbothioamide?
4-acetyl-N-methylpiperazine-1-carbothioamide has a molecular weight of 201.29 g/mol, XLogP of -0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 13034321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).