1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide

C16H33IN4O2S — CID 111608761

IUPAC1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C16H32N4O2S.HI/c1-17-16(18-10-5-4-9-15-7-2-3-8-15)19-11-13-20-12-6-14-23(20,21)22;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeyFQLAWASLHKXKGV-UHFFFAOYSA-N
MW472.44 g/mol
LogP2.17
Rot. Bonds8

About 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111608761) has the molecular formula C16H33IN4O2S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111608761
Molecular FormulaC16H33IN4O2S
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCCN1CCCS1(=O)=O.I
InChIInChI=1S/C16H32N4O2S.HI/c1-17-16(18-10-5-4-9-15-7-2-3-8-15)19-11-13-20-12-6-14-23(20,21)22;/h15H,2-14H2,1H3,(H2,17,18,19);1H
InChIKeyFQLAWASLHKXKGV-UHFFFAOYSA-N
XLogP2.17
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 109482403
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371245
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-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644855
tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887529
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-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559506
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
1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948806

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111608761) is 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCC1CCCC1)NCCN1CCCS1(=O)=O.I.
What is the InChIKey of 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FQLAWASLHKXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2S.HI/c1-17-16(18-10-5-4-9-15-7-2-3-8-15)19-11-13-20-12-6-14-23(20,21)22;/h15H,2-14H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111608761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).