1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide

C12H26IN3S — CID 111713572

IUPAC1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/CCSC)NCC.I
InChIInChI=1S/C12H25N3S.HI/c1-4-6-10-9-11(10)15-12(13-5-2)14-7-8-16-3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyIVRXLMOIXVKXSM-UHFFFAOYSA-N
MW371.33 g/mol
LogP2.71
Rot. Bonds7

About 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide

1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide (PubChem CID 111713572) has the molecular formula C12H26IN3S and a molecular weight of 371.33 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
PubChem CID111713572
Molecular FormulaC12H26IN3S
Molecular Weight371.33 g/mol
Exact Mass371.09
IUPAC Name1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/CCSC)NCC.I
InChIInChI=1S/C12H25N3S.HI/c1-4-6-10-9-11(10)15-12(13-5-2)14-7-8-16-3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyIVRXLMOIXVKXSM-UHFFFAOYSA-N
XLogP2.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.71
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'}

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Related Compounds

2-(3-ethoxypropyl)-1-ethyl-3-(2-propylcyclopropyl)guanidine
CID 111713489
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-propylcyclopropyl)guanidine
CID 111713790
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-(2-propylcyclopropyl)guanidine
CID 111713694
1-ethyl-3-(2-propylcyclopropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547404
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(2-propylcyclopropyl)guanidine
CID 111713658
1-ethyl-2-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319264
2-methyl-1-(2-methylcyclopropyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111713631
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109444884
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111980986
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109494818
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
1-(2-cyclohexylcyclopropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111773693

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide (CID 111713572) is 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide is CCCC1CC1N/C(=N/CCSC)NCC.I.
What is the InChIKey of 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The InChIKey is IVRXLMOIXVKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S.HI/c1-4-6-10-9-11(10)15-12(13-5-2)14-7-8-16-3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide?
1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide has a molecular weight of 371.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylsulfanylethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111713572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).