1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C14H24IN3O2S2 — CID 111772425

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-13-5-7-21(18,19)10-13)16-8-11(2)12-4-6-20-9-12;/h4,6,9,11,13H,3,5,7-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyCVRSMAUZOGJOKK-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.21
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111772425) has the molecular formula C14H24IN3O2S2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111772425
Molecular FormulaC14H24IN3O2S2
Molecular Weight457.40 g/mol
Exact Mass457.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-13-5-7-21(18,19)10-13)16-8-11(2)12-4-6-20-9-12;/h4,6,9,11,13H,3,5,7-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyCVRSMAUZOGJOKK-UHFFFAOYSA-N
XLogP2.21
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111510743
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111142968
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[2-(dimethylamino)-4-methylpentyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142721

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111772425) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is CVRSMAUZOGJOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2.HI/c1-3-15-14(17-13-5-7-21(18,19)10-13)16-8-11(2)12-4-6-20-9-12;/h4,6,9,11,13H,3,5,7-8,10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.21, 5 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-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111772425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).