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

C10H22IN3O2S — CID 136703894

IUPAC2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C10H21N3O2S.HI/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);1H
InChIKeyBPYZCEQEJUQCHB-UHFFFAOYSA-N
MW375.28 g/mol
LogP0.91
Rot. Bonds5

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

2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide (PubChem CID 136703894) has the molecular formula C10H22IN3O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
PubChem CID136703894
Molecular FormulaC10H22IN3O2S
Molecular Weight375.28 g/mol
Exact Mass375.05
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C10H21N3O2S.HI/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);1H
InChIKeyBPYZCEQEJUQCHB-UHFFFAOYSA-N
XLogP0.91
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 50.91
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
CID 111123503
1-butan-2-yl-2-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111123497
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-prop-2-enylguanidine
CID 136700148
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
1-(2-tert-butylsulfonylethyl)-2-(2-methoxyethyl)guanidine
CID 111123490
2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 120662733
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
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)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide (CID 136703894) is 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is BPYZCEQEJUQCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S.HI/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);1H.
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide?
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 375.28 g/mol, XLogP of 0.91, 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;hydroiodide is sourced from PubChem (CID 136703894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).