1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide

C16H31IN4O2S — CID 111209479

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCC1=CCCCC1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-2-17-16(18-10-9-15-7-4-3-5-8-15)19-11-13-20-12-6-14-23(20,21)22;/h7H,2-6,8-14H2,1H3,(H2,17,18,19);1H
InChIKeyJLEGAKSTLLDGEI-UHFFFAOYSA-N
MW470.42 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111209479) has the molecular formula C16H31IN4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111209479
Molecular FormulaC16H31IN4O2S
Molecular Weight470.42 g/mol
Exact Mass470.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NCCC1=CCCCC1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-2-17-16(18-10-9-15-7-4-3-5-8-15)19-11-13-20-12-6-14-23(20,21)22;/h7H,2-6,8-14H2,1H3,(H2,17,18,19);1H
InChIKeyJLEGAKSTLLDGEI-UHFFFAOYSA-N
XLogP2.09
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 52.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208724
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134894
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111209482
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111228110
N-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687823
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111209329
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996204
1-(2-cycloheptyloxyethyl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111576452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111209479) is 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN1CCCS1(=O)=O)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JLEGAKSTLLDGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S.HI/c1-2-17-16(18-10-9-15-7-4-3-5-8-15)19-11-13-20-12-6-14-23(20,21)22;/h7H,2-6,8-14H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111209479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).