3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide

C12H19N3O2S — CID 80591390

IUPAC3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCC1CC(C(=O)N2CCN(C)C(=O)C2)(C(N)=S)C1
InChIInChI=1S/C12H19N3O2S/c1-8-5-12(6-8,10(13)18)11(17)15-4-3-14(2)9(16)7-15/h8H,3-7H2,1-2H3,(H2,13,18)
InChIKeySCXNNCDQLNCGTR-UHFFFAOYSA-N
MW269.37 g/mol
LogP-0.01
Rot. Bonds2

About 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide

3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80591390) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80591390
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCC1CC(C(=O)N2CCN(C)C(=O)C2)(C(N)=S)C1
InChIInChI=1S/C12H19N3O2S/c1-8-5-12(6-8,10(13)18)11(17)15-4-3-14(2)9(16)7-15/h8H,3-7H2,1-2H3,(H2,13,18)
InChIKeySCXNNCDQLNCGTR-UHFFFAOYSA-N
XLogP-0.01
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
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 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide (CID 80591390) is 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide is CC1CC(C(=O)N2CCN(C)C(=O)C2)(C(N)=S)C1.
What is the InChIKey of 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is SCXNNCDQLNCGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-5-12(6-8,10(13)18)11(17)15-4-3-14(2)9(16)7-15/h8H,3-7H2,1-2H3,(H2,13,18).
What are the key properties of 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 269.37 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-3-oxopiperazine-1-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80591390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).