2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide

C9H20IN3S — CID 111495007

IUPAC2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCSC.I
InChIInChI=1S/C9H19N3S.HI/c1-4-6-11-9(10-2)12-7-5-8-13-3;/h4H,1,5-8H2,2-3H3,(H2,10,11,12);1H
InChIKeyHLYHPFYYYVJPQD-UHFFFAOYSA-N
MW329.25 g/mol
LogP1.71
Rot. Bonds6

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

2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111495007) has the molecular formula C9H20IN3S and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID111495007
Molecular FormulaC9H20IN3S
Molecular Weight329.25 g/mol
Exact Mass329.04
IUPAC Name2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCSC.I
InChIInChI=1S/C9H19N3S.HI/c1-4-6-11-9(10-2)12-7-5-8-13-3;/h4H,1,5-8H2,2-3H3,(H2,10,11,12);1H
InChIKeyHLYHPFYYYVJPQD-UHFFFAOYSA-N
XLogP1.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide (CID 111495007) is 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCCSC.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is HLYHPFYYYVJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S.HI/c1-4-6-11-9(10-2)12-7-5-8-13-3;/h4H,1,5-8H2,2-3H3,(H2,10,11,12);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 329.25 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylpropyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111495007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).