1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine

C13H21FN4O2S — CID 111853782

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCS(N)(=O)=O
InChIInChI=1S/C13H21FN4O2S/c1-3-16-13(17-6-7-21(15,19)20)18-9-11-4-5-12(14)10(2)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyWCCPDCVZPHWIBD-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.48
Rot. Bonds6

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine (PubChem CID 111853782) has the molecular formula C13H21FN4O2S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
PubChem CID111853782
Molecular FormulaC13H21FN4O2S
Molecular Weight316.40 g/mol
Exact Mass316.14
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCS(N)(=O)=O
InChIInChI=1S/C13H21FN4O2S/c1-3-16-13(17-6-7-21(15,19)20)18-9-11-4-5-12(14)10(2)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyWCCPDCVZPHWIBD-UHFFFAOYSA-N
XLogP0.48
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111854211
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
methyl 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853611

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine (CID 111853782) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCS(N)(=O)=O.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
The InChIKey is WCCPDCVZPHWIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2S/c1-3-16-13(17-6-7-21(15,19)20)18-9-11-4-5-12(14)10(2)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,19,20)(H2,16,17,18).
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine has a molecular weight of 316.40 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine is sourced from PubChem (CID 111853782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).