1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C18H26N4O3S2 — CID 111892345

IUPAC1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCCOC)cc1)NCc1sccc1C
InChIInChI=1S/C18H26N4O3S2/c1-14-8-11-26-17(14)13-21-18(19-2)20-12-15-4-6-16(7-5-15)27(23,24)22-9-10-25-3/h4-8,11,22H,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyBDZMZJLRTXZKBU-UHFFFAOYSA-N
MW410.57 g/mol
LogP1.85
Rot. Bonds9

About 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111892345) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111892345
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC Name1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCCOC)cc1)NCc1sccc1C
InChIInChI=1S/C18H26N4O3S2/c1-14-8-11-26-17(14)13-21-18(19-2)20-12-15-4-6-16(7-5-15)27(23,24)22-9-10-25-3/h4-8,11,22H,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyBDZMZJLRTXZKBU-UHFFFAOYSA-N
XLogP1.85
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclopropyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110934369
1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965310
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603231
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750
1-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
methyl N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 108735953
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 108736019
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111893367

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111892345) is 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NCCOC)cc1)NCc1sccc1C.
What is the InChIKey of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is BDZMZJLRTXZKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-14-8-11-26-17(14)13-21-18(19-2)20-12-15-4-6-16(7-5-15)27(23,24)22-9-10-25-3/h4-8,11,22H,9-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 410.57 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111892345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).