N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H31IN4OS — CID 111037535

IUPACN'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN(CC)C(C/N=C(\N)N1CCSCC1)c1cccc(OC)c1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-21(5-2)17(15-7-6-8-16(13-15)23-3)14-20-18(19)22-9-11-24-12-10-22;/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H2,19,20);1H
InChIKeyMMWKAGZKJBSGRV-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.06
Rot. Bonds7

About N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111037535) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111037535
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC NameN'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN(CC)C(C/N=C(\N)N1CCSCC1)c1cccc(OC)c1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-21(5-2)17(15-7-6-8-16(13-15)23-3)14-20-18(19)22-9-11-24-12-10-22;/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H2,19,20);1H
InChIKeyMMWKAGZKJBSGRV-UHFFFAOYSA-N
XLogP3.06
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.06
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

N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]morpholine-4-carboximidamide
CID 111037502
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111027333
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110029655
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine;hydroiodide
CID 111037503
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 110029656
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111037548
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959428
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111037534
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 9450069
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111037506
N'-[[1-(3-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807341
N'-[2-(3-fluorophenoxy)butyl]thiomorpholine-4-carboximidamide
CID 111970223

Frequently Asked Questions

What is the IUPAC name of N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111037535) is N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN(CC)C(C/N=C(\N)N1CCSCC1)c1cccc(OC)c1.I.
What is the InChIKey of N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is MMWKAGZKJBSGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-4-21(5-2)17(15-7-6-8-16(13-15)23-3)14-20-18(19)22-9-11-24-12-10-22;/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H2,19,20);1H.
What are the key properties of N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111037535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).