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

C16H27IN4S — CID 109441544

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCc1nc(CN/C(=N\C)N2CC3CCCCC3C2)cs1.I
InChIInChI=1S/C16H26N4S.HI/c1-3-15-19-14(11-21-15)8-18-16(17-2)20-9-12-6-4-5-7-13(12)10-20;/h11-13H,3-10H2,1-2H3,(H,17,18);1H
InChIKeyUMOQCJZBFXKHMZ-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.52
Rot. Bonds3

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

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109441544) has the molecular formula C16H27IN4S and a molecular weight of 434.39 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109441544
Molecular FormulaC16H27IN4S
Molecular Weight434.39 g/mol
Exact Mass434.10
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCc1nc(CN/C(=N\C)N2CC3CCCCC3C2)cs1.I
InChIInChI=1S/C16H26N4S.HI/c1-3-15-19-14(11-21-15)8-18-16(17-2)20-9-12-6-4-5-7-13(12)10-20;/h11-13H,3-10H2,1-2H3,(H,17,18);1H
InChIKeyUMOQCJZBFXKHMZ-UHFFFAOYSA-N
XLogP3.52
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.52
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'}

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443636
N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442014
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441593
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441741
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109451734
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443627
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-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377457
N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441581
4-ethoxy-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111959969
1-cyclopentyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 110990983

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109441544) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCc1nc(CN/C(=N\C)N2CC3CCCCC3C2)cs1.I.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is UMOQCJZBFXKHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S.HI/c1-3-15-19-14(11-21-15)8-18-16(17-2)20-9-12-6-4-5-7-13(12)10-20;/h11-13H,3-10H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 434.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109441544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).