2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine

C18H36N4O2S — CID 111609130

IUPAC2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCCC1CCCC1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H36N4O2S/c1-2-19-18(20-10-6-5-9-17-7-3-4-8-17)21-11-12-22-13-15-25(23,24)16-14-22/h17H,2-16H2,1H3,(H2,19,20,21)
InChIKeyXXDSNIOVHHZURK-UHFFFAOYSA-N
MW372.58 g/mol
LogP1.63
Rot. Bonds9

About 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine

2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine (PubChem CID 111609130) has the molecular formula C18H36N4O2S and a molecular weight of 372.58 g/mol. Its IUPAC name is 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
PubChem CID111609130
Molecular FormulaC18H36N4O2S
Molecular Weight372.58 g/mol
Exact Mass372.26
IUPAC Name2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCCC1CCCC1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C18H36N4O2S/c1-2-19-18(20-10-6-5-9-17-7-3-4-8-17)21-11-12-22-13-15-25(23,24)16-14-22/h17H,2-16H2,1H3,(H2,19,20,21)
InChIKeyXXDSNIOVHHZURK-UHFFFAOYSA-N
XLogP1.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111608992
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-hexylguanidine
CID 111161343
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111870199
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906311
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111608709
1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111608860

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine (CID 111609130) is 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CCCCC1CCCC1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The InChIKey is XXDSNIOVHHZURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2S/c1-2-19-18(20-10-6-5-9-17-7-3-4-8-17)21-11-12-22-13-15-25(23,24)16-14-22/h17H,2-16H2,1H3,(H2,19,20,21).
What are the key properties of 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine has a molecular weight of 372.58 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111609130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).