1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine

C15H21N3O2S — CID 111850396

IUPAC1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC
InChIInChI=1S/C15H21N3O2S/c1-4-10-17-15(16-5-2)18-11-13-6-8-14(9-7-13)12-21(3,19)20/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18)
InChIKeyUIFUNNLQGNPTAB-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.92
Rot. Bonds6

About 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine (PubChem CID 111850396) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
PubChem CID111850396
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC
InChIInChI=1S/C15H21N3O2S/c1-4-10-17-15(16-5-2)18-11-13-6-8-14(9-7-13)12-21(3,19)20/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18)
InChIKeyUIFUNNLQGNPTAB-UHFFFAOYSA-N
XLogP0.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850053
N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927499
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198916
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111222671
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111255907

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine (CID 111850396) is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine?
The InChIKey is UIFUNNLQGNPTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-10-17-15(16-5-2)18-11-13-6-8-14(9-7-13)12-21(3,19)20/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine has a molecular weight of 307.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111850396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).