1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide

C13H23N3OS — CID 114536931

IUPAC1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCC1CN(C(=O)C2(C(N)=S)CCC2)CC(C)N1C
InChIInChI=1S/C13H23N3OS/c1-9-7-16(8-10(2)15(9)3)12(17)13(11(14)18)5-4-6-13/h9-10H,4-8H2,1-3H3,(H2,14,18)
InChIKeyXULJJEAFPYHNKI-UHFFFAOYSA-N
MW269.41 g/mol
LogP0.99
Rot. Bonds2

About 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide

1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 114536931) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
PubChem CID114536931
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCC1CN(C(=O)C2(C(N)=S)CCC2)CC(C)N1C
InChIInChI=1S/C13H23N3OS/c1-9-7-16(8-10(2)15(9)3)12(17)13(11(14)18)5-4-6-13/h9-10H,4-8H2,1-3H3,(H2,14,18)
InChIKeyXULJJEAFPYHNKI-UHFFFAOYSA-N
XLogP0.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 50.99
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

N'-hydroxy-1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclohexane-1-carboximidamide
CID 104937510
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 106835942
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 104967482
1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589211
1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589264
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide
CID 104958745
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80590136
1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide (CID 114536931) is 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide is CC1CN(C(=O)C2(C(N)=S)CCC2)CC(C)N1C.
What is the InChIKey of 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is XULJJEAFPYHNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9-7-16(8-10(2)15(9)3)12(17)13(11(14)18)5-4-6-13/h9-10H,4-8H2,1-3H3,(H2,14,18).
What are the key properties of 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 269.41 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 114536931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).