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

C17H28N4O2S2 — CID 111373077

IUPAC2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NCCSc1ccccc1
InChIInChI=1S/C17H28N4O2S2/c1-2-18-17(20-9-13-24-16-6-4-3-5-7-16)19-8-10-21-11-14-25(22,23)15-12-21/h3-7H,2,8-15H2,1H3,(H2,18,19,20)
InChIKeyUIVZONPUCUDKBJ-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.06
Rot. Bonds8

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

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111373077) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111373077
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NCCSc1ccccc1
InChIInChI=1S/C17H28N4O2S2/c1-2-18-17(20-9-13-24-16-6-4-3-5-7-16)19-8-10-21-11-14-25(22,23)15-12-21/h3-7H,2,8-15H2,1H3,(H2,18,19,20)
InChIKeyUIVZONPUCUDKBJ-UHFFFAOYSA-N
XLogP1.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856812
1-[2-(4-tert-butylphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111892262
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372509
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111789565
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910640
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906311
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373498
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine (CID 111373077) is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CCN1CCS(=O)(=O)CC1)NCCSc1ccccc1.
What is the InChIKey of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is UIVZONPUCUDKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-2-18-17(20-9-13-24-16-6-4-3-5-7-16)19-8-10-21-11-14-25(22,23)15-12-21/h3-7H,2,8-15H2,1H3,(H2,18,19,20).
What are the key properties of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine?
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 384.57 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111373077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).