N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C15H21ClIN3O2S — CID 119117665

IUPACN'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)N1CCSCC1
InChIInChI=1S/C15H20ClN3O2S.HI/c16-12-8-11(9-13-14(12)21-5-1-4-20-13)10-18-15(17)19-2-6-22-7-3-19;/h8-9H,1-7,10H2,(H2,17,18);1H
InChIKeyDUMYDRLSQOUEMG-UHFFFAOYSA-N
MW469.78 g/mol
LogP2.98
Rot. Bonds2

About N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 119117665) has the molecular formula C15H21ClIN3O2S and a molecular weight of 469.78 g/mol. Its IUPAC name is N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID119117665
Molecular FormulaC15H21ClIN3O2S
Molecular Weight469.78 g/mol
Exact Mass469.01
IUPAC NameN'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)N1CCSCC1
InChIInChI=1S/C15H20ClN3O2S.HI/c16-12-8-11(9-13-14(12)21-5-1-4-20-13)10-18-15(17)19-2-6-22-7-3-19;/h8-9H,1-7,10H2,(H2,17,18);1H
InChIKeyDUMYDRLSQOUEMG-UHFFFAOYSA-N
XLogP2.98
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide
CID 91659402
N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920616
N'-[(5-chlorothiophen-2-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119119247
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119140687
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225540
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111123916
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine
CID 110944810
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
CID 111082335

Frequently Asked Questions

What is the IUPAC name of N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 119117665) is N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)N1CCSCC1.
What is the InChIKey of N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DUMYDRLSQOUEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S.HI/c16-12-8-11(9-13-14(12)21-5-1-4-20-13)10-18-15(17)19-2-6-22-7-3-19;/h8-9H,1-7,10H2,(H2,17,18);1H.
What are the key properties of N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 469.78 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119117665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).