N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

C14H22BrN3OS — CID 109485362

IUPACN-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(Br)o2)CCS1
InChIInChI=1S/C14H22BrN3OS/c1-3-12-10-18(8-9-20-12)14(16-2)17-7-6-11-4-5-13(15)19-11/h4-5,12H,3,6-10H2,1-2H3,(H,16,17)
InChIKeyDEDJGABSSXQTCL-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.99
Rot. Bonds4

About N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109485362) has the molecular formula C14H22BrN3OS and a molecular weight of 360.32 g/mol. Its IUPAC name is N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109485362
Molecular FormulaC14H22BrN3OS
Molecular Weight360.32 g/mol
Exact Mass359.07
IUPAC NameN-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(Br)o2)CCS1
InChIInChI=1S/C14H22BrN3OS/c1-3-12-10-18(8-9-20-12)14(16-2)17-7-6-11-4-5-13(15)19-11/h4-5,12H,3,6-10H2,1-2H3,(H,16,17)
InChIKeyDEDJGABSSXQTCL-UHFFFAOYSA-N
XLogP2.99
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.99
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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Related Compounds

2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
N-[2-(5-bromofuran-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488125
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484890
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 110057565
2-ethyl-N'-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485733
2-ethyl-N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 109487314
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486963
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486355

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109485362) is N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCc2ccc(Br)o2)CCS1.
What is the InChIKey of N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is DEDJGABSSXQTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS/c1-3-12-10-18(8-9-20-12)14(16-2)17-7-6-11-4-5-13(15)19-11/h4-5,12H,3,6-10H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 360.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromofuran-2-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).