1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide

C17H27IN4S — CID 119142416

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide
SMILESCN(C)C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CCSC1.I
InChIInChI=1S/C17H26N4S.HI/c1-21(2)17(8-9-22-12-17)11-19-16(18)20-15-7-6-13-4-3-5-14(13)10-15;/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyKPZIADLUFXYFKM-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.96
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 119142416) has the molecular formula C17H27IN4S and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide
PubChem CID119142416
Molecular FormulaC17H27IN4S
Molecular Weight446.40 g/mol
Exact Mass446.10
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide
SMILESCN(C)C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CCSC1.I
InChIInChI=1S/C17H26N4S.HI/c1-21(2)17(8-9-22-12-17)11-19-16(18)20-15-7-6-13-4-3-5-14(13)10-15;/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyKPZIADLUFXYFKM-UHFFFAOYSA-N
XLogP2.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.96
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

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1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
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1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
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1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111601195
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
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CID 111026228
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056448
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide (CID 119142416) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide is CN(C)C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CCSC1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is KPZIADLUFXYFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S.HI/c1-21(2)17(8-9-22-12-17)11-19-16(18)20-15-7-6-13-4-3-5-14(13)10-15;/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 446.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119142416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).