1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C16H33IN4O3S — CID 111140776

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-4-17-16(19-14-5-10-24(21,22)12-14)18-11-15(13(2)3)20-6-8-23-9-7-20;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeySWPCIOHVWVEHNQ-UHFFFAOYSA-N
MW488.44 g/mol
LogP0.70
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111140776) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111140776
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-4-17-16(19-14-5-10-24(21,22)12-14)18-11-15(13(2)3)20-6-8-23-9-7-20;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeySWPCIOHVWVEHNQ-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-cyclohexyl-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110959191
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142797
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142855
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966065
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915171
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909800
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317119

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111140776) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is SWPCIOHVWVEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-4-17-16(19-14-5-10-24(21,22)12-14)18-11-15(13(2)3)20-6-8-23-9-7-20;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111140776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).