1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide

C11H24IN3OS — CID 111826455

IUPAC1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C11H23N3OS.HI/c1-6-7-13-10(12-5)14-8-9-16(15)11(2,3)4;/h6H,1,7-9H2,2-5H3,(H2,12,13,14);1H
InChIKeyKBHISPWBAGPASI-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.50
Rot. Bonds5

About 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111826455) has the molecular formula C11H24IN3OS and a molecular weight of 373.30 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111826455
Molecular FormulaC11H24IN3OS
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Name1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCS(=O)C(C)(C)C.I
InChIInChI=1S/C11H23N3OS.HI/c1-6-7-13-10(12-5)14-8-9-16(15)11(2,3)4;/h6H,1,7-9H2,2-5H3,(H2,12,13,14);1H
InChIKeyKBHISPWBAGPASI-UHFFFAOYSA-N
XLogP1.50
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2-tert-butylsulfinylethyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111827458
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111832416
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827560
1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
CID 110982625
1-tert-butyl-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 130618823
1-(2-tert-butylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111827508
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
1-(2-tert-butylsulfinylethyl)-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111831101
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111831784
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111826455) is 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCS(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is KBHISPWBAGPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS.HI/c1-6-7-13-10(12-5)14-8-9-16(15)11(2,3)4;/h6H,1,7-9H2,2-5H3,(H2,12,13,14);1H.
What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 373.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111826455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).