1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C15H24IN5O4S — CID 111141038

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H23N5O4S.HI/c1-2-16-15(19-12-7-10-25(23,24)11-12)18-9-8-17-13-5-3-4-6-14(13)20(21)22;/h3-6,12,17H,2,7-11H2,1H3,(H2,16,18,19);1H
InChIKeyOGOOZXSNOPOYIA-UHFFFAOYSA-N
MW497.36 g/mol
LogP1.37
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111141038) has the molecular formula C15H24IN5O4S and a molecular weight of 497.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111141038
Molecular FormulaC15H24IN5O4S
Molecular Weight497.36 g/mol
Exact Mass497.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H23N5O4S.HI/c1-2-16-15(19-12-7-10-25(23,24)11-12)18-9-8-17-13-5-3-4-6-14(13)20(21)22;/h3-6,12,17H,2,7-11H2,1H3,(H2,16,18,19);1H
InChIKeyOGOOZXSNOPOYIA-UHFFFAOYSA-N
XLogP1.37
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329021
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111141006
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111142070
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111141007
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111141038) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNc1ccccc1[N+](=O)[O-])NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is OGOOZXSNOPOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4S.HI/c1-2-16-15(19-12-7-10-25(23,24)11-12)18-9-8-17-13-5-3-4-6-14(13)20(21)22;/h3-6,12,17H,2,7-11H2,1H3,(H2,16,18,19);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 497.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111141038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).