2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine

C17H23N3O2S2 — CID 111614585

IUPAC2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1cccs1
InChIInChI=1S/C17H23N3O2S2/c1-18-17(20-12-10-15-4-3-13-23-15)19-11-9-14-5-7-16(8-6-14)24(2,21)22/h3-8,13H,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyOYFQVLARMVHDQQ-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.10
Rot. Bonds7

About 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111614585) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111614585
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1cccs1
InChIInChI=1S/C17H23N3O2S2/c1-18-17(20-12-10-15-4-3-13-23-15)19-11-9-14-5-7-16(8-6-14)24(2,21)22/h3-8,13H,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyOYFQVLARMVHDQQ-UHFFFAOYSA-N
XLogP2.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.10
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

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
N-[2-(4-methylsulfonylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110790640
N-[2-(4-methylsulfonylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 110790622
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613688
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111673734
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111516681
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111614585) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1cccs1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is OYFQVLARMVHDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-18-17(20-12-10-15-4-3-13-23-15)19-11-9-14-5-7-16(8-6-14)24(2,21)22/h3-8,13H,9-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 365.52 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111614585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).