1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

C17H30N4O4S — CID 111664473

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H30N4O4S/c1-4-18-16(19-7-8-21-9-11-26(23,24)12-10-21)20-13-17(3,22)15-6-5-14(2)25-15/h5-6,22H,4,7-13H2,1-3H3,(H2,18,19,20)
InChIKeyZFASJPVQGKTRMR-UHFFFAOYSA-N
MW386.52 g/mol
LogP0.08
Rot. Bonds7

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (PubChem CID 111664473) has the molecular formula C17H30N4O4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
PubChem CID111664473
Molecular FormulaC17H30N4O4S
Molecular Weight386.52 g/mol
Exact Mass386.20
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H30N4O4S/c1-4-18-16(19-7-8-21-9-11-26(23,24)12-10-21)20-13-17(3,22)15-6-5-14(2)25-15/h5-6,22H,4,7-13H2,1-3H3,(H2,18,19,20)
InChIKeyZFASJPVQGKTRMR-UHFFFAOYSA-N
XLogP0.08
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111664303
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111664583
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111664509
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111664508
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111663678
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657087
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664532
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111663526
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111664483
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (CID 111664473) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The InChIKey is ZFASJPVQGKTRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4S/c1-4-18-16(19-7-8-21-9-11-26(23,24)12-10-21)20-13-17(3,22)15-6-5-14(2)25-15/h5-6,22H,4,7-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine has a molecular weight of 386.52 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is sourced from PubChem (CID 111664473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).