1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C11H24IN3S — CID 111151269

IUPAC1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/C)NCCCC.I
InChIInChI=1S/C11H23N3S.HI/c1-4-6-7-13-11(12-3)14-8-10-15-9-5-2;/h5H,2,4,6-10H2,1,3H3,(H2,12,13,14);1H
InChIKeyHLLQYFWHUSREBW-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.49
Rot. Bonds8

About 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111151269) has the molecular formula C11H24IN3S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111151269
Molecular FormulaC11H24IN3S
Molecular Weight357.31 g/mol
Exact Mass357.07
IUPAC Name1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/C)NCCCC.I
InChIInChI=1S/C11H23N3S.HI/c1-4-6-7-13-11(12-3)14-8-10-15-9-5-2;/h5H,2,4,6-10H2,1,3H3,(H2,12,13,14);1H
InChIKeyHLLQYFWHUSREBW-UHFFFAOYSA-N
XLogP2.49
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111401840
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 111227718
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111371054
1-butyl-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111767355
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111170626
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111901090
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111936904
2-methyl-1-(2-methylsulfanylethyl)-3-pentylguanidine
CID 111129165
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111340154
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111857001
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111175071
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111948705

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111151269) is 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N/C)NCCCC.I.
What is the InChIKey of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is HLLQYFWHUSREBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S.HI/c1-4-6-7-13-11(12-3)14-8-10-15-9-5-2;/h5H,2,4,6-10H2,1,3H3,(H2,12,13,14);1H.
What are the key properties of 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 357.31 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111151269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).