1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide

C19H28IN3O2S — CID 119140280

IUPAC1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(C/N=C(/NCC2CCc3ccccc32)NC2CC2)C1
InChIInChI=1S/C19H27N3O2S.HI/c23-25(24)10-9-14(13-25)11-20-19(22-17-7-8-17)21-12-16-6-5-15-3-1-2-4-18(15)16;/h1-4,14,16-17H,5-13H2,(H2,20,21,22);1H
InChIKeyAFFRBLLKAXPYOV-UHFFFAOYSA-N
MW489.42 g/mol
LogP2.47
Rot. Bonds5

About 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide

1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 119140280) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID119140280
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(C/N=C(/NCC2CCc3ccccc32)NC2CC2)C1
InChIInChI=1S/C19H27N3O2S.HI/c23-25(24)10-9-14(13-25)11-20-19(22-17-7-8-17)21-12-16-6-5-15-3-1-2-4-18(15)16;/h1-4,14,16-17H,5-13H2,(H2,20,21,22);1H
InChIKeyAFFRBLLKAXPYOV-UHFFFAOYSA-N
XLogP2.47
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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)methyl]-2-(2-methylprop-2-enyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119132811
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 54915639
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
2-(cyclopropylmethyl)-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111868820
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 119150873
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 119139258
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 119140329
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111924074

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide (CID 119140280) is 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide is I.O=S1(=O)CCC(C/N=C(/NCC2CCc3ccccc32)NC2CC2)C1.
What is the InChIKey of 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is AFFRBLLKAXPYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c23-25(24)10-9-14(13-25)11-20-19(22-17-7-8-17)21-12-16-6-5-15-3-1-2-4-18(15)16;/h1-4,14,16-17H,5-13H2,(H2,20,21,22);1H.
What are the key properties of 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide?
1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).