1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C14H29IN4O3S — CID 111140676

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H28N4O3S.HI/c1-15-14(17-12-5-10-22(19,20)11-12)16-6-7-18(8-9-21-2)13-3-4-13;/h12-13H,3-11H2,1-2H3,(H2,15,16,17);1H
InChIKeyOLIBIWORTKDZAX-UHFFFAOYSA-N
MW460.38 g/mol
LogP0.07
Rot. Bonds8

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111140676) has the molecular formula C14H29IN4O3S and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111140676
Molecular FormulaC14H29IN4O3S
Molecular Weight460.38 g/mol
Exact Mass460.10
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H28N4O3S.HI/c1-15-14(17-12-5-10-22(19,20)11-12)16-6-7-18(8-9-21-2)13-3-4-13;/h12-13H,3-11H2,1-2H3,(H2,15,16,17);1H
InChIKeyOLIBIWORTKDZAX-UHFFFAOYSA-N
XLogP0.07
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 50.07
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-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982416
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-butyl-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111149772
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111652236
methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416542
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913510
1-[[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570742
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111140676) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is OLIBIWORTKDZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S.HI/c1-15-14(17-12-5-10-22(19,20)11-12)16-6-7-18(8-9-21-2)13-3-4-13;/h12-13H,3-11H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 460.38 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111140676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).