N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide

C13H25N3O2S — CID 115648781

IUPACN-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H25N3O2S/c1-17-8-2-4-14-13(19)16-5-3-12(11-16)15-6-9-18-10-7-15/h12H,2-11H2,1H3,(H,14,19)
InChIKeyVDXRBYBCCVDMIU-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.30
Rot. Bonds5

About N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide

N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide (PubChem CID 115648781) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
PubChem CID115648781
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H25N3O2S/c1-17-8-2-4-14-13(19)16-5-3-12(11-16)15-6-9-18-10-7-15/h12H,2-11H2,1H3,(H,14,19)
InChIKeyVDXRBYBCCVDMIU-UHFFFAOYSA-N
XLogP0.30
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726310
4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
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
N'-methyl-N-[3-(2-methylpropoxy)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726204
N-(3-methoxypropyl)morpholine-4-carboxamide
CID 3136313
N-butyl-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726567
N-(3-methoxypropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)propan-1-amine
CID 63167885
N'-methyl-3-morpholin-4-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726744
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
CID 115611482

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide (CID 115648781) is N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide is COCCCNC(=S)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide?
The InChIKey is VDXRBYBCCVDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-17-8-2-4-14-13(19)16-5-3-12(11-16)15-6-9-18-10-7-15/h12H,2-11H2,1H3,(H,14,19).
What are the key properties of N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide?
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide has a molecular weight of 287.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 115648781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).