N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C17H26IN3S — CID 109485593

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCC2Cc3ccccc32)CCS1.I
InChIInChI=1S/C17H25N3S.HI/c1-3-15-12-20(8-9-21-15)17(18-2)19-11-14-10-13-6-4-5-7-16(13)14;/h4-7,14-15H,3,8-12H2,1-2H3,(H,18,19);1H
InChIKeyHOWQDRFUXOBFEC-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.35
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485593) has the molecular formula C17H26IN3S and a molecular weight of 431.39 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485593
Molecular FormulaC17H26IN3S
Molecular Weight431.39 g/mol
Exact Mass431.09
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCC2Cc3ccccc32)CCS1.I
InChIInChI=1S/C17H25N3S.HI/c1-3-15-12-20(8-9-21-15)17(18-2)19-11-14-10-13-6-4-5-7-16(13)14;/h4-7,14-15H,3,8-12H2,1-2H3,(H,18,19);1H
InChIKeyHOWQDRFUXOBFEC-UHFFFAOYSA-N
XLogP3.35
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486399
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144211
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
ethyl 1-[N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994952
2-ethyl-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485894
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184654
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740937
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109485593) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCC2Cc3ccccc32)CCS1.I.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is HOWQDRFUXOBFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S.HI/c1-3-15-12-20(8-9-21-15)17(18-2)19-11-14-10-13-6-4-5-7-16(13)14;/h4-7,14-15H,3,8-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 431.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).