1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide

C17H33IN4O2S — CID 119134151

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NC1CCC2CCCCC2C1.I
InChIInChI=1S/C17H32N4O2S.HI/c1-18-17(19-9-11-21-10-4-12-24(21,22)23)20-16-8-7-14-5-2-3-6-15(14)13-16;/h14-16H,2-13H2,1H3,(H2,18,19,20);1H
InChIKeyKHKQVUMGTBFJKD-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.16
Rot. Bonds4

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119134151) has the molecular formula C17H33IN4O2S and a molecular weight of 484.45 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119134151
Molecular FormulaC17H33IN4O2S
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NC1CCC2CCCCC2C1.I
InChIInChI=1S/C17H32N4O2S.HI/c1-18-17(19-9-11-21-10-4-12-24(21,22)23)20-16-8-7-14-5-2-3-6-15(14)13-16;/h14-16H,2-13H2,1H3,(H2,18,19,20);1H
InChIKeyKHKQVUMGTBFJKD-UHFFFAOYSA-N
XLogP2.16
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.16
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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 119134206
ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328217
1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 110986282
1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111608761
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965657
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 119160397
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923214
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345687
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371245
1-cyclopentyl-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110991022
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 119134110

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119134151) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCCS1(=O)=O)NC1CCC2CCCCC2C1.I.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KHKQVUMGTBFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S.HI/c1-18-17(19-9-11-21-10-4-12-24(21,22)23)20-16-8-7-14-5-2-3-6-15(14)13-16;/h14-16H,2-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119134151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).