N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C18H33N3OS — CID 109441819

IUPACN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3OS/c1-3-19-17(20-14-18(23-2)8-10-22-11-9-18)21-12-15-6-4-5-7-16(15)13-21/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyHDJSQEPFDYALSS-UHFFFAOYSA-N
MW339.55 g/mol
LogP2.99
Rot. Bonds4

About N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109441819) has the molecular formula C18H33N3OS and a molecular weight of 339.55 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109441819
Molecular FormulaC18H33N3OS
Molecular Weight339.55 g/mol
Exact Mass339.23
IUPAC NameN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CC2CCCCC2C1
InChIInChI=1S/C18H33N3OS/c1-3-19-17(20-14-18(23-2)8-10-22-11-9-18)21-12-15-6-4-5-7-16(15)13-21/h15-16H,3-14H2,1-2H3,(H,19,20)
InChIKeyHDJSQEPFDYALSS-UHFFFAOYSA-N
XLogP2.99
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
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

4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119157456
ethyl 4-[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511282
N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516168
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826123
N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443684
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 119157386
1-(1-acetylpiperidin-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119139737
4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 109414345
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
N-ethyl-3,5-dimethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119155797
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109441819) is N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CC1(SC)CCOCC1)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is HDJSQEPFDYALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3OS/c1-3-19-17(20-14-18(23-2)8-10-22-11-9-18)21-12-15-6-4-5-7-16(15)13-21/h15-16H,3-14H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 339.55 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-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109441819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).