2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C17H35IN4O2S — CID 111141870

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCCC(C)C1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-5-18-16(20-15-8-10-24(22,23)12-15)19-13-17(21(3)4)9-6-7-14(2)11-17;/h14-15H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyPNJYHLHBTNICDA-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.86
Rot. Bonds5

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111141870) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111141870
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCCC(C)C1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-5-18-16(20-15-8-10-24(22,23)12-15)19-13-17(21(3)4)9-6-7-14(2)11-17;/h14-15H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyPNJYHLHBTNICDA-UHFFFAOYSA-N
XLogP1.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-propylguanidine
CID 111228683
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343818
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111756887
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]guanidine
CID 111141363
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138219
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712317
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111143201
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111141870) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCCC(C)C1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is PNJYHLHBTNICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-5-18-16(20-15-8-10-24(22,23)12-15)19-13-17(21(3)4)9-6-7-14(2)11-17;/h14-15H,5-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111141870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).