N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide

C13H26N2OS — CID 75849537

IUPACN-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CC(C)CC(C)C1
InChIInChI=1S/C13H26N2OS/c1-4-16-7-5-6-14-13(17)15-9-11(2)8-12(3)10-15/h11-12H,4-10H2,1-3H3,(H,14,17)
InChIKeyAMEDTJKFMPDOKE-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.27
Rot. Bonds5

About N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide

N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide (PubChem CID 75849537) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
PubChem CID75849537
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CC(C)CC(C)C1
InChIInChI=1S/C13H26N2OS/c1-4-16-7-5-6-14-13(17)15-9-11(2)8-12(3)10-15/h11-12H,4-10H2,1-3H3,(H,14,17)
InChIKeyAMEDTJKFMPDOKE-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.27
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'}

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Related Compounds

N-(4-ethoxybutyl)-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154220
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442
N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide
CID 115687461
4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
CID 60675369
N-(3-ethoxypropyl)-3-methylmorpholine-4-carbothioamide
CID 115579500
1-(4-ethoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122316
N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide
CID 113218445
N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 46800368
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
CID 115690715
(2R,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389640
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide (CID 75849537) is N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide is CCOCCCNC(=S)N1CC(C)CC(C)C1.
What is the InChIKey of N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide?
The InChIKey is AMEDTJKFMPDOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-4-16-7-5-6-14-13(17)15-9-11(2)8-12(3)10-15/h11-12H,4-10H2,1-3H3,(H,14,17).
What are the key properties of N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide?
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide has a molecular weight of 258.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 75849537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).