1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C16H21FN4O2S2 — CID 111232739

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C16H21FN4O2S2/c1-18-16(19-10-12-4-6-13(17)7-5-12)20-11-14-8-9-15(24-14)25(22,23)21(2)3/h4-9H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyRKSVETHNMZNISB-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.00
Rot. Bonds6

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111232739) has the molecular formula C16H21FN4O2S2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111232739
Molecular FormulaC16H21FN4O2S2
Molecular Weight384.50 g/mol
Exact Mass384.11
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C16H21FN4O2S2/c1-18-16(19-10-12-4-6-13(17)7-5-12)20-11-14-8-9-15(24-14)25(22,23)21(2)3/h4-9H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyRKSVETHNMZNISB-UHFFFAOYSA-N
XLogP2.00
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244881
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875966
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853283
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393866
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268085
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625250
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607007
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956678
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897700
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 33307839
5-[[(4-fluorophenyl)sulfonylamino]methyl]-N,N-dimethylthiophene-2-sulfonamide
CID 24581110

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111232739) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)cc1)NCc1ccc(S(=O)(=O)N(C)C)s1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is RKSVETHNMZNISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S2/c1-18-16(19-10-12-4-6-13(17)7-5-12)20-11-14-8-9-15(24-14)25(22,23)21(2)3/h4-9H,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 384.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111232739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).