2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C16H33IN4O3S — CID 111143011

IUPAC2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)OC(C)C1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-4-17-16(19-15-6-9-24(21,22)12-15)18-7-5-8-20-10-13(2)23-14(3)11-20;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyQEYRXUFERGVFNV-UHFFFAOYSA-N
MW488.44 g/mol
LogP0.85
Rot. Bonds6

About 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111143011) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111143011
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)OC(C)C1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-4-17-16(19-15-6-9-24(21,22)12-15)18-7-5-8-20-10-13(2)23-14(3)11-20;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyQEYRXUFERGVFNV-UHFFFAOYSA-N
XLogP0.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110989368
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111142673
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111141216
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111143011) is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCN1CC(C)OC(C)C1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is QEYRXUFERGVFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-4-17-16(19-15-6-9-24(21,22)12-15)18-7-5-8-20-10-13(2)23-14(3)11-20;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111143011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).