N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C15H29N3S — CID 109442815

IUPACN'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCCCSC)N1CC2CCCCC2C1
InChIInChI=1S/C15H29N3S/c1-16-15(17-9-5-6-10-19-2)18-11-13-7-3-4-8-14(13)12-18/h13-14H,3-12H2,1-2H3,(H,16,17)
InChIKeyHMAGLRIHHUTDOF-UHFFFAOYSA-N
MW283.48 g/mol
LogP2.83
Rot. Bonds5

About N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442815) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442815
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC NameN'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCCCSC)N1CC2CCCCC2C1
InChIInChI=1S/C15H29N3S/c1-16-15(17-9-5-6-10-19-2)18-11-13-7-3-4-8-14(13)12-18/h13-14H,3-12H2,1-2H3,(H,16,17)
InChIKeyHMAGLRIHHUTDOF-UHFFFAOYSA-N
XLogP2.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-(4-methylpentyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442926
N'-methyl-N-(3-methylsulfonylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442064
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109441693
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442809
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442968
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442890
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444232
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443286
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444180

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442815) is N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCCCSC)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is HMAGLRIHHUTDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-16-15(17-9-5-6-10-19-2)18-11-13-7-3-4-8-14(13)12-18/h13-14H,3-12H2,1-2H3,(H,16,17).
What are the key properties of N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 283.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-methylsulfanylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).