3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide

C21H28N4OS — CID 111298841

IUPAC3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)N(C)Cc2ccc(SC)cc2)c1
InChIInChI=1S/C21H28N4OS/c1-5-23-20(26)18-8-6-7-17(13-18)14-24-21(22-2)25(3)15-16-9-11-19(27-4)12-10-16/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyBDKGCGXRYNWQCQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.37
Rot. Bonds7

About 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide

3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111298841) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111298841
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)N(C)Cc2ccc(SC)cc2)c1
InChIInChI=1S/C21H28N4OS/c1-5-23-20(26)18-8-6-7-17(13-18)14-24-21(22-2)25(3)15-16-9-11-19(27-4)12-10-16/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyBDKGCGXRYNWQCQ-UHFFFAOYSA-N
XLogP3.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide 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

3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111299065
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472

Frequently Asked Questions

What is the IUPAC name of 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111298841) is 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CN/C(=N/C)N(C)Cc2ccc(SC)cc2)c1.
What is the InChIKey of 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is BDKGCGXRYNWQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-5-23-20(26)18-8-6-7-17(13-18)14-24-21(22-2)25(3)15-16-9-11-19(27-4)12-10-16/h6-13H,5,14-15H2,1-4H3,(H,22,24)(H,23,26).
What are the key properties of 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide?
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 384.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111298841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).