N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H27IN4S — CID 111035180

IUPACN'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN(CCC/N=C(\N)N1CCSCC1)c1ccccc1.I
InChIInChI=1S/C16H26N4S.HI/c1-2-19(15-7-4-3-5-8-15)10-6-9-18-16(17)20-11-13-21-14-12-20;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18);1H
InChIKeyAKDJURGVFMSHGI-UHFFFAOYSA-N
MW434.39 g/mol
LogP2.88
Rot. Bonds6

About N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111035180) has the molecular formula C16H27IN4S and a molecular weight of 434.39 g/mol. Its IUPAC name is N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111035180
Molecular FormulaC16H27IN4S
Molecular Weight434.39 g/mol
Exact Mass434.10
IUPAC NameN'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN(CCC/N=C(\N)N1CCSCC1)c1ccccc1.I
InChIInChI=1S/C16H26N4S.HI/c1-2-19(15-7-4-3-5-8-15)10-6-9-18-16(17)20-11-13-21-14-12-20;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18);1H
InChIKeyAKDJURGVFMSHGI-UHFFFAOYSA-N
XLogP2.88
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111035152
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-[2-(diethylamino)ethyl]thiomorpholine-4-carboximidamide
CID 111022719
N'-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111028465
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624
N'-(3-indol-1-ylpropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111030169
benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028879
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111808753
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
CID 111082051
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 75493964
N'-[(1-phenylcyclopropyl)methyl]thiomorpholine-4-carboximidamide
CID 111038851

Frequently Asked Questions

What is the IUPAC name of N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111035180) is N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN(CCC/N=C(\N)N1CCSCC1)c1ccccc1.I.
What is the InChIKey of N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is AKDJURGVFMSHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S.HI/c1-2-19(15-7-4-3-5-8-15)10-6-9-18-16(17)20-11-13-21-14-12-20;/h3-5,7-8H,2,6,9-14H2,1H3,(H2,17,18);1H.
What are the key properties of N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 434.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111035180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).