1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine

C18H24N4O2S2 — CID 111299065

IUPAC1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C18H24N4O2S2/c1-20-18(22(2)13-14-7-9-16(25-3)10-8-14)21-12-15-5-4-6-17(11-15)26(19,23)24/h4-11H,12-13H2,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeySIPYEBJFEUHJJZ-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.26
Rot. Bonds6

About 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine

1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111299065) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111299065
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C18H24N4O2S2/c1-20-18(22(2)13-14-7-9-16(25-3)10-8-14)21-12-15-5-4-6-17(11-15)26(19,23)24/h4-11H,12-13H2,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeySIPYEBJFEUHJJZ-UHFFFAOYSA-N
XLogP2.26
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.26
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 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine 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-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111306171
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841
1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111159143
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111283024
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111296515
N-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111299151
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111306738
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111299065) is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is SIPYEBJFEUHJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-20-18(22(2)13-14-7-9-16(25-3)10-8-14)21-12-15-5-4-6-17(11-15)26(19,23)24/h4-11H,12-13H2,1-3H3,(H,20,21)(H2,19,23,24).
What are the key properties of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine?
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 392.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111299065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).