N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide

C13H25N3S — CID 116508623

IUPACN-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NC2CCCC2)CC1(C)C
InChIInChI=1S/C13H25N3S/c1-13(2)10-16(9-8-15(13)3)12(17)14-11-6-4-5-7-11/h11H,4-10H2,1-3H3,(H,14,17)
InChIKeyFGVTVIYGMFTWRI-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.83
Rot. Bonds1

About N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide

N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide (PubChem CID 116508623) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide
PubChem CID116508623
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NC2CCCC2)CC1(C)C
InChIInChI=1S/C13H25N3S/c1-13(2)10-16(9-8-15(13)3)12(17)14-11-6-4-5-7-11/h11H,4-10H2,1-3H3,(H,14,17)
InChIKeyFGVTVIYGMFTWRI-UHFFFAOYSA-N
XLogP1.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 51.83
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 N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide (CID 116508623) is N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide is CN1CCN(C(=S)NC2CCCC2)CC1(C)C.
What is the InChIKey of N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide?
The InChIKey is FGVTVIYGMFTWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-13(2)10-16(9-8-15(13)3)12(17)14-11-6-4-5-7-11/h11H,4-10H2,1-3H3,(H,14,17).
What are the key properties of N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide?
N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide has a molecular weight of 255.43 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3,3,4-trimethylpiperazine-1-carbothioamide is sourced from PubChem (CID 116508623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).