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

C15H28N6O2S — CID 111906311

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H28N6O2S/c1-2-16-15(17-5-3-8-21-9-4-6-19-21)18-7-10-20-11-13-24(22,23)14-12-20/h4,6,9H,2-3,5,7-8,10-14H2,1H3,(H2,16,17,18)
InChIKeyLMYHXRWXNNJUDD-UHFFFAOYSA-N
MW356.50 g/mol
LogP-0.44
Rot. Bonds8

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

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906311) has the molecular formula C15H28N6O2S and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906311
Molecular FormulaC15H28N6O2S
Molecular Weight356.50 g/mol
Exact Mass356.20
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H28N6O2S/c1-2-16-15(17-5-3-8-21-9-4-6-19-21)18-7-10-20-11-13-24(22,23)14-12-20/h4,6,9H,2-3,5,7-8,10-14H2,1H3,(H2,16,17,18)
InChIKeyLMYHXRWXNNJUDD-UHFFFAOYSA-N
XLogP-0.44
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-hexylguanidine
CID 111161343
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906015
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111905642
1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905288
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904469
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111348128
2-(4-cyclopentylbutyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111609130
1-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649
1-ethyl-3-pent-3-enyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111587648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine (CID 111906311) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1cccn1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is LMYHXRWXNNJUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2S/c1-2-16-15(17-5-3-8-21-9-4-6-19-21)18-7-10-20-11-13-24(22,23)14-12-20/h4,6,9H,2-3,5,7-8,10-14H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 356.50 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 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-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).