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

C18H26N4O2S2 — CID 111260049

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H26N4O2S2/c1-18(2,3)22-26(23,24)16-10-6-5-8-14(16)12-20-17(19-4)21-13-15-9-7-11-25-15/h5-11,22H,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyIYSRJSMPNTYKRP-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.69
Rot. Bonds6

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

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111260049) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111260049
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H26N4O2S2/c1-18(2,3)22-26(23,24)16-10-6-5-8-14(16)12-20-17(19-4)21-13-15-9-7-11-25-15/h5-11,22H,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyIYSRJSMPNTYKRP-UHFFFAOYSA-N
XLogP2.69
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.69
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

N-tert-butyl-2-[(thiophen-2-ylmethylamino)methyl]benzenesulfonamide
CID 48563028
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257495
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899911
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876297
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200053
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111845867
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961234

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111260049) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NCc1ccccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is IYSRJSMPNTYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-18(2,3)22-26(23,24)16-10-6-5-8-14(16)12-20-17(19-4)21-13-15-9-7-11-25-15/h5-11,22H,12-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111260049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).