1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine

C20H26N4O2S2 — CID 111557440

IUPAC1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H26N4O2S2/c1-2-22-19(23-14-16-7-6-10-18(13-16)28(21,25)26)24-15-20(11-12-20)27-17-8-4-3-5-9-17/h3-10,13H,2,11-12,14-15H2,1H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyZOMMKELHYUMANV-UHFFFAOYSA-N
MW418.59 g/mol
LogP2.71
Rot. Bonds8

About 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine

1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111557440) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111557440
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H26N4O2S2/c1-2-22-19(23-14-16-7-6-10-18(13-16)28(21,25)26)24-15-20(11-12-20)27-17-8-4-3-5-9-17/h3-10,13H,2,11-12,14-15H2,1H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyZOMMKELHYUMANV-UHFFFAOYSA-N
XLogP2.71
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(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

3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111557102
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111557101
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468590
1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571023
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557822
1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111325891

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 111557440) is 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is ZOMMKELHYUMANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-2-22-19(23-14-16-7-6-10-18(13-16)28(21,25)26)24-15-20(11-12-20)27-17-8-4-3-5-9-17/h3-10,13H,2,11-12,14-15H2,1H3,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 418.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).