1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C17H24IN5O2S — CID 111141002

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCNc1ccc2ccccc2n1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-18-17(21-14-8-11-25(23,24)12-14)20-10-9-19-16-7-6-13-4-2-3-5-15(13)22-16;/h2-7,14H,8-12H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyBUICJOJBZQCAQY-UHFFFAOYSA-N
MW489.38 g/mol
LogP1.62
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111141002) has the molecular formula C17H24IN5O2S and a molecular weight of 489.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111141002
Molecular FormulaC17H24IN5O2S
Molecular Weight489.38 g/mol
Exact Mass489.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCNc1ccc2ccccc2n1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H23N5O2S.HI/c1-18-17(21-14-8-11-25(23,24)12-14)20-10-9-19-16-7-6-13-4-2-3-5-15(13)22-16;/h2-7,14H,8-12H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyBUICJOJBZQCAQY-UHFFFAOYSA-N
XLogP1.62
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-methylcyclopropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111961988
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111141966
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141648
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471631
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111261939
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111141002) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is C/N=C(\NCCNc1ccc2ccccc2n1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is BUICJOJBZQCAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.HI/c1-18-17(21-14-8-11-25(23,24)12-14)20-10-9-19-16-7-6-13-4-2-3-5-15(13)22-16;/h2-7,14H,8-12H2,1H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 489.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111141002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).