2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C18H26N4O2S2 — CID 111673272

IUPAC2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C18H26N4O2S2/c1-14(11-16-5-4-10-25-16)12-21-18(19-2)22-13-15-6-8-17(9-7-15)26(23,24)20-3/h4-10,14,20H,11-13H2,1-3H3,(H2,19,21,22)
InChIKeyQFWNJGHAYFNKIZ-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.20
Rot. Bonds8

About 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673272) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673272
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C18H26N4O2S2/c1-14(11-16-5-4-10-25-16)12-21-18(19-2)22-13-15-6-8-17(9-7-15)26(23,24)20-3/h4-10,14,20H,11-13H2,1-3H3,(H2,19,21,22)
InChIKeyQFWNJGHAYFNKIZ-UHFFFAOYSA-N
XLogP2.20
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.20
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

2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674087
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111673734
methyl N-[4-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111673932
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673042
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673688
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111673052
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673687
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673091

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673272) is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC(C)Cc1cccs1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is QFWNJGHAYFNKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-14(11-16-5-4-10-25-16)12-21-18(19-2)22-13-15-6-8-17(9-7-15)26(23,24)20-3/h4-10,14,20H,11-13H2,1-3H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).