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

C19H32N4O2S — CID 111660095

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H32N4O2S/c1-4-20-19(21-8-9-23-10-12-26(24,25)13-11-23)22-15-17(3)18-7-5-6-16(2)14-18/h5-7,14,17H,4,8-13,15H2,1-3H3,(H2,20,21,22)
InChIKeyQOFBNBRKKGFCAB-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.38
Rot. Bonds7

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

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111660095) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111660095
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H32N4O2S/c1-4-20-19(21-8-9-23-10-12-26(24,25)13-11-23)22-15-17(3)18-7-5-6-16(2)14-18/h5-7,14,17H,4,8-13,15H2,1-3H3,(H2,20,21,22)
InChIKeyQOFBNBRKKGFCAB-UHFFFAOYSA-N
XLogP1.38
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.38
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-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111659462
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659463
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683526
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659673
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659815
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine (CID 111660095) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine is CCN/C(=N\CC(C)c1cccc(C)c1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is QOFBNBRKKGFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-4-20-19(21-8-9-23-10-12-26(24,25)13-11-23)22-15-17(3)18-7-5-6-16(2)14-18/h5-7,14,17H,4,8-13,15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 380.56 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111660095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).