N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C18H31IN4S — CID 109443260

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H30N4S.HI/c1-19-18(22-12-14-7-4-5-8-15(14)13-22)20-11-16(21(2)3)17-9-6-10-23-17;/h6,9-10,14-16H,4-5,7-8,11-13H2,1-3H3,(H,19,20);1H
InChIKeyOJXTVIINISOEKQ-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.67
Rot. Bonds4

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443260) has the molecular formula C18H31IN4S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443260
Molecular FormulaC18H31IN4S
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H30N4S.HI/c1-19-18(22-12-14-7-4-5-8-15(14)13-22)20-11-16(21(2)3)17-9-6-10-23-17;/h6,9-10,14-16H,4-5,7-8,11-13H2,1-3H3,(H,19,20);1H
InChIKeyOJXTVIINISOEKQ-UHFFFAOYSA-N
XLogP3.67
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide 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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443585
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441687
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427110
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453334
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442474
2-cyclohexyl-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 46522897
1-cyclohexyl-3-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 30834300
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256531
N',3-dimethyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111143745
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442178
N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441562

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443260) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccs1)N(C)C)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is OJXTVIINISOEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S.HI/c1-19-18(22-12-14-7-4-5-8-15(14)13-22)20-11-16(21(2)3)17-9-6-10-23-17;/h6,9-10,14-16H,4-5,7-8,11-13H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 462.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).