1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine

C21H30N4O2S2 — CID 111677184

IUPAC1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H30N4O2S2/c1-4-23-21(24-14-17(2)28-20-8-6-5-7-9-20)25-15-18-10-12-19(13-11-18)16-29(26,27)22-3/h5-13,17,22H,4,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyQOKOALRVAHZLRS-UHFFFAOYSA-N
MW434.63 g/mol
LogP2.97
Rot. Bonds10

About 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine

1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677184) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677184
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H30N4O2S2/c1-4-23-21(24-14-17(2)28-20-8-6-5-7-9-20)25-15-18-10-12-19(13-11-18)16-29(26,27)22-3/h5-13,17,22H,4,14-16H2,1-3H3,(H2,23,24,25)
InChIKeyQOKOALRVAHZLRS-UHFFFAOYSA-N
XLogP2.97
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 52.97
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'}

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Related Compounds

1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677183
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622
N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111677156
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111677184) is 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is QOKOALRVAHZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-4-23-21(24-14-17(2)28-20-8-6-5-7-9-20)25-15-18-10-12-19(13-11-18)16-29(26,27)22-3/h5-13,17,22H,4,14-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 434.63 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).