N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C19H28IN3S — CID 109486399

IUPACN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCC2C3Cc4ccccc4C23)CCS1.I
InChIInChI=1S/C19H27N3S.HI/c1-3-14-12-22(8-9-23-14)19(20-2)21-11-17-16-10-13-6-4-5-7-15(13)18(16)17;/h4-7,14,16-18H,3,8-12H2,1-2H3,(H,20,21);1H
InChIKeyFAYFJGKBIGRDHK-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.59
Rot. Bonds3

About N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486399) has the molecular formula C19H28IN3S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486399
Molecular FormulaC19H28IN3S
Molecular Weight457.43 g/mol
Exact Mass457.10
IUPAC NameN-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCC2C3Cc4ccccc4C23)CCS1.I
InChIInChI=1S/C19H27N3S.HI/c1-3-14-12-22(8-9-23-14)19(20-2)21-11-17-16-10-13-6-4-5-7-15(13)18(16)17;/h4-7,14,16-18H,3,8-12H2,1-2H3,(H,20,21);1H
InChIKeyFAYFJGKBIGRDHK-UHFFFAOYSA-N
XLogP3.59
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.59
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485593
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
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-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811
2-ethyl-N-(1H-indol-2-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486479
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
2-ethyl-N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486890
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905

Frequently Asked Questions

What is the IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486399) is N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCC2C3Cc4ccccc4C23)CCS1.I.
What is the InChIKey of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is FAYFJGKBIGRDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3S.HI/c1-3-14-12-22(8-9-23-14)19(20-2)21-11-17-16-10-13-6-4-5-7-15(13)18(16)17;/h4-7,14,16-18H,3,8-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 457.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).