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

C16H22N4O2S2 — CID 111259499

IUPAC2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(CS(=O)(=O)NC)c1)NCc1cccs1
InChIInChI=1S/C16H22N4O2S2/c1-17-16(20-11-15-7-4-8-23-15)19-10-13-5-3-6-14(9-13)12-24(21,22)18-2/h3-9,18H,10-12H2,1-2H3,(H2,17,19,20)
InChIKeyGDPVGWOVDONIRZ-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.66
Rot. Bonds7

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

2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259499) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259499
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(CS(=O)(=O)NC)c1)NCc1cccs1
InChIInChI=1S/C16H22N4O2S2/c1-17-16(20-11-15-7-4-8-23-15)19-10-13-5-3-6-14(9-13)12-24(21,22)18-2/h3-9,18H,10-12H2,1-2H3,(H2,17,19,20)
InChIKeyGDPVGWOVDONIRZ-UHFFFAOYSA-N
XLogP1.66
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.66
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-[(2-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
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
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674087
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565
N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111603785
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259508
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111883116
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111259499) is 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCc1cccc(CS(=O)(=O)NC)c1)NCc1cccs1.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is GDPVGWOVDONIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-17-16(20-11-15-7-4-8-23-15)19-10-13-5-3-6-14(9-13)12-24(21,22)18-2/h3-9,18H,10-12H2,1-2H3,(H2,17,19,20).
What are the key properties of 2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 366.51 g/mol, XLogP of 1.66, 7 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-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).