2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine

C21H36N4O2S — CID 111298811

IUPAC2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H36N4O2S/c1-5-22-21(23-10-11-25-12-14-28(26,27)15-13-25)24-18(4)20-8-6-19(7-9-20)16-17(2)3/h6-9,17-18H,5,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyWKVNJZZRLGVAEW-UHFFFAOYSA-N
MW408.61 g/mol
LogP2.23
Rot. Bonds8

About 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine (PubChem CID 111298811) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
PubChem CID111298811
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H36N4O2S/c1-5-22-21(23-10-11-25-12-14-28(26,27)15-13-25)24-18(4)20-8-6-19(7-9-20)16-17(2)3/h6-9,17-18H,5,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyWKVNJZZRLGVAEW-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 52.23
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'}

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Related Compounds

1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298596
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111298481
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298603
3-[[ethylamino-[1-[4-(2-methylpropyl)phenyl]ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 111298705
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948169
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948176
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948175
1-[2-(4-tert-butylphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111892262
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373077
1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111298573
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111233505

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine (CID 111298811) is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine is CCN/C(=N\CCN1CCS(=O)(=O)CC1)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The InChIKey is WKVNJZZRLGVAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-5-22-21(23-10-11-25-12-14-28(26,27)15-13-25)24-18(4)20-8-6-19(7-9-20)16-17(2)3/h6-9,17-18H,5,10-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine has a molecular weight of 408.61 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111298811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).