1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide

C19H32ClIN4OS — CID 111786234

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C19H31ClN4OS.HI/c1-4-21-18(22-11-14-26-17-7-5-16(20)6-8-17)23-15-19(24(2)3)9-12-25-13-10-19;/h5-8H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFYRZOQQUVZYTOS-UHFFFAOYSA-N
MW526.92 g/mol
LogP3.72
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111786234) has the molecular formula C19H32ClIN4OS and a molecular weight of 526.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111786234
Molecular FormulaC19H32ClIN4OS
Molecular Weight526.92 g/mol
Exact Mass526.10
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C19H31ClN4OS.HI/c1-4-21-18(22-11-14-26-17-7-5-16(20)6-8-17)23-15-19(24(2)3)9-12-25-13-10-19;/h5-8H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFYRZOQQUVZYTOS-UHFFFAOYSA-N
XLogP3.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111785581
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111783996
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111779292
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515153
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111372304
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111785259
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783846
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide (CID 111786234) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is FYRZOQQUVZYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4OS.HI/c1-4-21-18(22-11-14-26-17-7-5-16(20)6-8-17)23-15-19(24(2)3)9-12-25-13-10-19;/h5-8H,4,9-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 526.92 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).