1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C18H27Cl2N3OS — CID 111515126

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H27Cl2N3OS/c1-4-21-17(22-12-18(25-3)7-9-24-10-8-18)23-13(2)15-6-5-14(19)11-16(15)20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H2,21,22,23)
InChIKeyFGNTZRYMDNIZID-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.52
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111515126) has the molecular formula C18H27Cl2N3OS and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111515126
Molecular FormulaC18H27Cl2N3OS
Molecular Weight404.41 g/mol
Exact Mass403.13
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H27Cl2N3OS/c1-4-21-17(22-12-18(25-3)7-9-24-10-8-18)23-13(2)15-6-5-14(19)11-16(15)20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H2,21,22,23)
InChIKeyFGNTZRYMDNIZID-UHFFFAOYSA-N
XLogP4.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519079
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392191
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111319647
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111310536
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111310404
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119132129
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310213
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111515126) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(SC)CCOCC1)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is FGNTZRYMDNIZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N3OS/c1-4-21-17(22-12-18(25-3)7-9-24-10-8-18)23-13(2)15-6-5-14(19)11-16(15)20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 404.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111515126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).