1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine

C17H34N4O2S — CID 109482403

IUPAC1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NC(C)CCC1CCCCC1
InChIInChI=1S/C17H34N4O2S/c1-15(9-10-16-7-4-3-5-8-16)20-17(18-2)19-11-13-21-12-6-14-24(21,22)23/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyCQCSGJJUWFZVBW-UHFFFAOYSA-N
MW358.55 g/mol
LogP1.94
Rot. Bonds7

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

1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine (PubChem CID 109482403) has the molecular formula C17H34N4O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
PubChem CID109482403
Molecular FormulaC17H34N4O2S
Molecular Weight358.55 g/mol
Exact Mass358.24
IUPAC Name1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NC(C)CCC1CCCCC1
InChIInChI=1S/C17H34N4O2S/c1-15(9-10-16-7-4-3-5-8-16)20-17(18-2)19-11-13-21-12-6-14-24(21,22)23/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyCQCSGJJUWFZVBW-UHFFFAOYSA-N
XLogP1.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 51.94
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'}

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Related Compounds

1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111608761
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109482868
1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 109482772
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
1-(4-cyclohexylbutan-2-yl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 109482812
1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965657
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 109482667
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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559506

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine (CID 109482403) is 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCN1CCCS1(=O)=O)NC(C)CCC1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The InChIKey is CQCSGJJUWFZVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S/c1-15(9-10-16-7-4-3-5-8-16)20-17(18-2)19-11-13-21-12-6-14-24(21,22)23/h15-16H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine has a molecular weight of 358.55 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109482403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).