3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide

C14H27N3OS — CID 88701738

IUPAC3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide
SMILESCCCCCNC(=S)N1CCC(=O)N1CCCCC
InChIInChI=1S/C14H27N3OS/c1-3-5-7-10-15-14(19)17-12-9-13(18)16(17)11-8-6-4-2/h3-12H2,1-2H3,(H,15,19)
InChIKeyURXKWGMWBUVUBG-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.69
Rot. Bonds8

About 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide

3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide (PubChem CID 88701738) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide
PubChem CID88701738
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide
SMILESCCCCCNC(=S)N1CCC(=O)N1CCCCC
InChIInChI=1S/C14H27N3OS/c1-3-5-7-10-15-14(19)17-12-9-13(18)16(17)11-8-6-4-2/h3-12H2,1-2H3,(H,15,19)
InChIKeyURXKWGMWBUVUBG-UHFFFAOYSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-pentylpyrrolidine-1-carbothioamide
CID 127515670
(3-methyl-2,5-dioxoimidazolidin-1-yl) N-hexylcarbamate
CID 87547939
1-methyl-6-oxo-N-pentyl-4,5-dihydropyridazine-3-carboxamide
CID 30384665
1-(pentylamino)azetidin-2-one
CID 67724941
N-butylazetidine-1-carbothioamide
CID 115576699
1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide
CID 155037718
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-pentylurea
CID 15585200
N-butyl-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17035020
1-(2-morpholin-4-ylethyl)-3-pentylurea
CID 108988288
1-(1-methyl-5-oxopyrrolidin-3-yl)-3-pentylurea
CID 56794755

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide?
The IUPAC name of 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide (CID 88701738) is 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide?
The canonical SMILES for 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide is CCCCCNC(=S)N1CCC(=O)N1CCCCC.
What is the InChIKey of 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide?
The InChIKey is URXKWGMWBUVUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-3-5-7-10-15-14(19)17-12-9-13(18)16(17)11-8-6-4-2/h3-12H2,1-2H3,(H,15,19).
What are the key properties of 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide?
3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide has a molecular weight of 285.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N,2-dipentylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 88701738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).