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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Related Compounds

3-methyl-1-(4-propylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80591997
N'-hydroxy-1-(4-methyl-3-oxopiperazine-1-carbonyl)cycloheptane-1-carboximidamide
CID 77051988
3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide
CID 80590977
2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 64680974
ethane;4-methyl-3-oxopiperazine-1-carboxamide
CID 143722944
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
CID 115559916
4-(1-amino-3-methylcyclohexanecarbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888929
4-[2-(4-aminocyclohexyl)acetyl]-1-methylpiperazin-2-one
CID 64692911
1-(3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylcyclobutane-1-carboximidamide
CID 80594073
1-(1-carbamothioyl-3-methylcyclobutanecarbonyl)piperidine-2-carboxamide
CID 80588871
1-methyl-4-propanoylpiperazin-2-one
CID 64693548
4-(1-carbamothioyl-3-methylcyclobutanecarbonyl)morpholine-3-carboxamide
CID 83102673

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).