1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C11H24IN3O3S — CID 111141580

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C11H23N3O3S.HI/c1-3-17-7-4-6-13-11(12-2)14-10-5-8-18(15,16)9-10;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H
InChIKeyCSXSKIPAHYIGNC-UHFFFAOYSA-N
MW405.30 g/mol
LogP0.38
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111141580) has the molecular formula C11H24IN3O3S and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111141580
Molecular FormulaC11H24IN3O3S
Molecular Weight405.30 g/mol
Exact Mass405.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C11H23N3O3S.HI/c1-3-17-7-4-6-13-11(12-2)14-10-5-8-18(15,16)9-10;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H
InChIKeyCSXSKIPAHYIGNC-UHFFFAOYSA-N
XLogP0.38
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
1-(1,1-dioxothiolan-3-yl)-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 111143680
tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140676
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111141580) is 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is CSXSKIPAHYIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S.HI/c1-3-17-7-4-6-13-11(12-2)14-10-5-8-18(15,16)9-10;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 405.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111141580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).