1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C18H27IN4O2S2 — CID 111582689

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H26N4O2S2.HI/c1-18(2,16-10-7-11-25-16)13-21-17(19-3)20-12-14-8-5-6-9-15(14)22-26(4,23)24;/h5-11,22H,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKCVARPWBMUVEGM-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.38
Rot. Bonds7

About 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582689) has the molecular formula C18H27IN4O2S2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582689
Molecular FormulaC18H27IN4O2S2
Molecular Weight522.48 g/mol
Exact Mass522.06
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H26N4O2S2.HI/c1-18(2,16-10-7-11-25-16)13-21-17(19-3)20-12-14-8-5-6-9-15(14)22-26(4,23)24;/h5-11,22H,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyKCVARPWBMUVEGM-UHFFFAOYSA-N
XLogP3.38
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111581798
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111569368
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111569369
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582689) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is KCVARPWBMUVEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2.HI/c1-18(2,16-10-7-11-25-16)13-21-17(19-3)20-12-14-8-5-6-9-15(14)22-26(4,23)24;/h5-11,22H,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).