1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

C17H29IN4O2S — CID 111948806

IUPAC1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-17(2,15-8-5-4-6-9-15)14-20-16(18-3)19-10-12-21-11-7-13-24(21,22)23;/h4-6,8-9H,7,10-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyDBTNXTHWPALMRQ-UHFFFAOYSA-N
MW480.42 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111948806) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111948806
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-17(2,15-8-5-4-6-9-15)14-20-16(18-3)19-10-12-21-11-7-13-24(21,22)23;/h4-6,8-9H,7,10-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyDBTNXTHWPALMRQ-UHFFFAOYSA-N
XLogP1.78
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.78
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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005488
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418399
1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965657
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111583322
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111062892
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216389
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996202
2-amino-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-phenylpropanamide;hydrochloride
CID 120590902
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322569
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111947976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (CID 111948806) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCN1CCCS1(=O)=O)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is DBTNXTHWPALMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-17(2,15-8-5-4-6-9-15)14-20-16(18-3)19-10-12-21-11-7-13-24(21,22)23;/h4-6,8-9H,7,10-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111948806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).