1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide

C14H20Cl2IN3OS — CID 120727976

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CC1(S(C)=O)CC1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C14H19Cl2N3OS.HI/c1-9(11-4-3-10(15)7-12(11)16)19-13(17)18-8-14(5-6-14)21(2)20;/h3-4,7,9H,5-6,8H2,1-2H3,(H3,17,18,19);1H
InChIKeyOFOLYHNULJVTHW-UHFFFAOYSA-N
MW476.21 g/mol
LogP3.49
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 120727976) has the molecular formula C14H20Cl2IN3OS and a molecular weight of 476.21 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID120727976
Molecular FormulaC14H20Cl2IN3OS
Molecular Weight476.21 g/mol
Exact Mass474.97
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCC(N/C(N)=N/CC1(S(C)=O)CC1)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C14H19Cl2N3OS.HI/c1-9(11-4-3-10(15)7-12(11)16)19-13(17)18-8-14(5-6-14)21(2)20;/h3-4,7,9H,5-6,8H2,1-2H3,(H3,17,18,19);1H
InChIKeyOFOLYHNULJVTHW-UHFFFAOYSA-N
XLogP3.49
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.21
LogP ≤ 53.49
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'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801711
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
CID 122082369
2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111807825
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine;hydroiodide
CID 111823644
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
CID 111822946

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide (CID 120727976) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide is CC(N/C(N)=N/CC1(S(C)=O)CC1)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is OFOLYHNULJVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3OS.HI/c1-9(11-4-3-10(15)7-12(11)16)19-13(17)18-8-14(5-6-14)21(2)20;/h3-4,7,9H,5-6,8H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 476.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120727976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).