2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C21H28N4O2S2 — CID 111557721

IUPAC2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(CS(=O)(=O)NC)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S2/c1-22-20(25-16-21(11-12-21)28-19-9-4-3-5-10-19)24-14-17-7-6-8-18(13-17)15-29(26,27)23-2/h3-10,13,23H,11-12,14-16H2,1-2H3,(H2,22,24,25)
InChIKeyNAAPKTJLSDZIRL-UHFFFAOYSA-N
MW432.62 g/mol
LogP2.73
Rot. Bonds9

About 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557721) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557721
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(CS(=O)(=O)NC)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C21H28N4O2S2/c1-22-20(25-16-21(11-12-21)28-19-9-4-3-5-10-19)24-14-17-7-6-8-18(13-17)15-29(26,27)23-2/h3-10,13,23H,11-12,14-16H2,1-2H3,(H2,22,24,25)
InChIKeyNAAPKTJLSDZIRL-UHFFFAOYSA-N
XLogP2.73
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 52.73
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 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)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

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557360
N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557028
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111557055
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259499
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557721) is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is C/N=C(/NCc1cccc(CS(=O)(=O)NC)c1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is NAAPKTJLSDZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-22-20(25-16-21(11-12-21)28-19-9-4-3-5-10-19)24-14-17-7-6-8-18(13-17)15-29(26,27)23-2/h3-10,13,23H,11-12,14-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 432.62 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).