1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide

C11H22IN5O3S — CID 111824505

IUPAC1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCNS(=O)(=O)Cc1ccon1)NCC.I
InChIInChI=1S/C11H21N5O3S.HI/c1-3-12-11(13-4-2)14-6-7-15-20(17,18)9-10-5-8-19-16-10;/h5,8,15H,3-4,6-7,9H2,1-2H3,(H2,12,13,14);1H
InChIKeySNHHXEURLARVQR-UHFFFAOYSA-N
MW431.30 g/mol
LogP0.29
Rot. Bonds8

About 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide

1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide (PubChem CID 111824505) has the molecular formula C11H22IN5O3S and a molecular weight of 431.30 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide
PubChem CID111824505
Molecular FormulaC11H22IN5O3S
Molecular Weight431.30 g/mol
Exact Mass431.05
IUPAC Name1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCNS(=O)(=O)Cc1ccon1)NCC.I
InChIInChI=1S/C11H21N5O3S.HI/c1-3-12-11(13-4-2)14-6-7-15-20(17,18)9-10-5-8-19-16-10;/h5,8,15H,3-4,6-7,9H2,1-2H3,(H2,12,13,14);1H
InChIKeySNHHXEURLARVQR-UHFFFAOYSA-N
XLogP0.29
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 50.29
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide (CID 111824505) is 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide is CCNC(=NCCNS(=O)(=O)Cc1ccon1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide?
The InChIKey is SNHHXEURLARVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O3S.HI/c1-3-12-11(13-4-2)14-6-7-15-20(17,18)9-10-5-8-19-16-10;/h5,8,15H,3-4,6-7,9H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide?
1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide has a molecular weight of 431.30 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(1,2-oxazol-3-ylmethylsulfonylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111824505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).