N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide

C13H25N3S — CID 43414187

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide
SMILESCCN1CCCC1CNC(=S)N1CCCCC1
InChIInChI=1S/C13H25N3S/c1-2-15-10-6-7-12(15)11-14-13(17)16-8-4-3-5-9-16/h12H,2-11H2,1H3,(H,14,17)
InChIKeyUCMHETGOUKOBGC-UHFFFAOYSA-N
MW255.43 g/mol
LogP1.83
Rot. Bonds3

About N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide

N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide (PubChem CID 43414187) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide
PubChem CID43414187
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide
SMILESCCN1CCCC1CNC(=S)N1CCCCC1
InChIInChI=1S/C13H25N3S/c1-2-15-10-6-7-12(15)11-14-13(17)16-8-4-3-5-9-16/h12H,2-11H2,1H3,(H,14,17)
InChIKeyUCMHETGOUKOBGC-UHFFFAOYSA-N
XLogP1.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

(3S)-1-(cyclopropanecarbonyl)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]piperidine-3-carboxamide
CID 124831833
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111261069
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methanethiol
CID 143677911
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 43318538
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 124832368
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 64564669
N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-3-carboxamide;dihydrochloride
CID 119828999
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 114995304
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 7320188
(1-ethylazepan-2-yl)methanol
CID 2849413
1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80593111

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide (CID 43414187) is N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide is CCN1CCCC1CNC(=S)N1CCCCC1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide?
The InChIKey is UCMHETGOUKOBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-2-15-10-6-7-12(15)11-14-13(17)16-8-4-3-5-9-16/h12H,2-11H2,1H3,(H,14,17).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide has a molecular weight of 255.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 43414187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).