1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide

C12H24IN3S — CID 111527864

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\NCC)NC1CCC(SC)C1.I
InChIInChI=1S/C12H23N3S.HI/c1-4-8-14-12(13-5-2)15-10-6-7-11(9-10)16-3;/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15);1H
InChIKeyXJGMKSGDPRHETG-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.63
Rot. Bonds5

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide (PubChem CID 111527864) has the molecular formula C12H24IN3S and a molecular weight of 369.32 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide
PubChem CID111527864
Molecular FormulaC12H24IN3S
Molecular Weight369.32 g/mol
Exact Mass369.07
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\NCC)NC1CCC(SC)C1.I
InChIInChI=1S/C12H23N3S.HI/c1-4-8-14-12(13-5-2)15-10-6-7-11(9-10)16-3;/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15);1H
InChIKeyXJGMKSGDPRHETG-UHFFFAOYSA-N
XLogP2.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide (CID 111527864) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide is C=CC/N=C(\NCC)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide?
The InChIKey is XJGMKSGDPRHETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S.HI/c1-4-8-14-12(13-5-2)15-10-6-7-11(9-10)16-3;/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide has a molecular weight of 369.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111527864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).