1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

C18H23ClN4O2S2 — CID 111372037

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCSc1ccc(Cl)cc1)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C18H23ClN4O2S2/c1-20-18(22-10-11-26-16-8-6-15(19)7-9-16)23-13-14-4-3-5-17(12-14)27(24,25)21-2/h3-9,12,21H,10-11,13H2,1-2H3,(H2,20,22,23)
InChIKeyPIJHIOBLWXSKRR-UHFFFAOYSA-N
MW427.00 g/mol
LogP2.71
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111372037) has the molecular formula C18H23ClN4O2S2 and a molecular weight of 427.00 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111372037
Molecular FormulaC18H23ClN4O2S2
Molecular Weight427.00 g/mol
Exact Mass426.10
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCSc1ccc(Cl)cc1)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C18H23ClN4O2S2/c1-20-18(22-10-11-26-16-8-6-15(19)7-9-16)23-13-14-4-3-5-17(12-14)27(24,25)21-2/h3-9,12,21H,10-11,13H2,1-2H3,(H2,20,22,23)
InChIKeyPIJHIOBLWXSKRR-UHFFFAOYSA-N
XLogP2.71
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.00
LogP ≤ 52.71
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111371946
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392
1-(3-benzylsulfonylpropyl)-3-[2-(4-chlorophenyl)sulfanylethyl]-2-methylguanidine
CID 111372359
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111371892
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111372037) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\NCCSc1ccc(Cl)cc1)NCc1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is PIJHIOBLWXSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S2/c1-20-18(22-10-11-26-16-8-6-15(19)7-9-16)23-13-14-4-3-5-17(12-14)27(24,25)21-2/h3-9,12,21H,10-11,13H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 427.00 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111372037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).