2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine

C10H21N3O2S — CID 136703895

IUPAC2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H21N3O2S/c1-5-6-12-9(11)13-7-8-16(14,15)10(2,3)4/h5H,1,6-8H2,2-4H3,(H3,11,12,13)
InChIKeyWDRGUDRUTNBYAN-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.29
Rot. Bonds5

About 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine

2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine (PubChem CID 136703895) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
PubChem CID136703895
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H21N3O2S/c1-5-6-12-9(11)13-7-8-16(14,15)10(2,3)4/h5H,1,6-8H2,2-4H3,(H3,11,12,13)
InChIKeyWDRGUDRUTNBYAN-UHFFFAOYSA-N
XLogP0.29
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.29
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-prop-2-enylguanidine
CID 136700148
1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111123497
1-(2-tert-butylsulfonylethyl)-2-(2-methoxyethyl)guanidine
CID 111123490
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111812150
N-(2-tert-butylsulfonylethyl)prop-2-en-1-amine
CID 103710245
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 120662733
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
CID 136700136

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine (CID 136703895) is 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine?
The InChIKey is WDRGUDRUTNBYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-5-6-12-9(11)13-7-8-16(14,15)10(2,3)4/h5H,1,6-8H2,2-4H3,(H3,11,12,13).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine?
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine has a molecular weight of 247.36 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine is sourced from PubChem (CID 136703895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).