N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide

C15H29N3OS — CID 111824153

IUPACN'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide
SMILESCCOC1CC(/N=C(\N)N2CCSCC2)C1(CC)CC
InChIInChI=1S/C15H29N3OS/c1-4-15(5-2)12(11-13(15)19-6-3)17-14(16)18-7-9-20-10-8-18/h12-13H,4-11H2,1-3H3,(H2,16,17)
InChIKeyZHXVQSHTYKYPNT-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.33
Rot. Bonds5

About N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide

N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide (PubChem CID 111824153) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide
PubChem CID111824153
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC NameN'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide
SMILESCCOC1CC(/N=C(\N)N2CCSCC2)C1(CC)CC
InChIInChI=1S/C15H29N3OS/c1-4-15(5-2)12(11-13(15)19-6-3)17-14(16)18-7-9-20-10-8-18/h12-13H,4-11H2,1-3H3,(H2,16,17)
InChIKeyZHXVQSHTYKYPNT-UHFFFAOYSA-N
XLogP2.33
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide (CID 111824153) is N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide is CCOC1CC(/N=C(\N)N2CCSCC2)C1(CC)CC.
What is the InChIKey of N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide?
The InChIKey is ZHXVQSHTYKYPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-4-15(5-2)12(11-13(15)19-6-3)17-14(16)18-7-9-20-10-8-18/h12-13H,4-11H2,1-3H3,(H2,16,17).
What are the key properties of N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide?
N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide has a molecular weight of 299.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxy-2,2-diethylcyclobutyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111824153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).