2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine

C13H23N3O3S2 — CID 111516681

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCCc1cccs1
InChIInChI=1S/C13H23N3O3S2/c1-14-13(15-6-5-12-4-3-10-20-12)16-7-8-19-9-11-21(2,17)18/h3-4,10H,5-9,11H2,1-2H3,(H2,14,15,16)
InChIKeyLYHPLIOQNVTANO-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.52
Rot. Bonds9

About 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111516681) has the molecular formula C13H23N3O3S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111516681
Molecular FormulaC13H23N3O3S2
Molecular Weight333.48 g/mol
Exact Mass333.12
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCCc1cccs1
InChIInChI=1S/C13H23N3O3S2/c1-14-13(15-6-5-12-4-3-10-20-12)16-7-8-19-9-11-21(2,17)18/h3-4,10H,5-9,11H2,1-2H3,(H2,14,15,16)
InChIKeyLYHPLIOQNVTANO-UHFFFAOYSA-N
XLogP0.52
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.52
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-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111785516
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111516941
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111516681) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCOCCS(C)(=O)=O)NCCc1cccs1.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is LYHPLIOQNVTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S2/c1-14-13(15-6-5-12-4-3-10-20-12)16-7-8-19-9-11-21(2,17)18/h3-4,10H,5-9,11H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 333.48 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111516681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).