2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine

C19H33N3O2S2 — CID 111987351

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)Sc1ccccc1
InChIInChI=1S/C19H33N3O2S2/c1-6-20-18(22-15-19(3,4)12-13-26(5,23)24)21-14-16(2)25-17-10-8-7-9-11-17/h7-11,16H,6,12-15H2,1-5H3,(H2,20,21,22)
InChIKeyTVVFVVCDDZSVQH-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.18
Rot. Bonds10

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111987351) has the molecular formula C19H33N3O2S2 and a molecular weight of 399.63 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111987351
Molecular FormulaC19H33N3O2S2
Molecular Weight399.63 g/mol
Exact Mass399.20
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)Sc1ccccc1
InChIInChI=1S/C19H33N3O2S2/c1-6-20-18(22-15-19(3,4)12-13-26(5,23)24)21-14-16(2)25-17-10-8-7-9-11-17/h7-11,16H,6,12-15H2,1-5H3,(H2,20,21,22)
InChIKeyTVVFVVCDDZSVQH-UHFFFAOYSA-N
XLogP3.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.18
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 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)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

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409369
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-methylpropyl)guanidine
CID 111635222
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772740
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677184
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111635100
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677183
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111773362

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111987351) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is TVVFVVCDDZSVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S2/c1-6-20-18(22-15-19(3,4)12-13-26(5,23)24)21-14-16(2)25-17-10-8-7-9-11-17/h7-11,16H,6,12-15H2,1-5H3,(H2,20,21,22).
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 399.63 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111987351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).