2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H33IN4O2S2 — CID 111530626

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CS(=O)(=O)NC(C)C)NC1CCC(SC)C1.I
InChIInChI=1S/C19H32N4O2S2.HI/c1-14(2)23-27(24,25)13-16-8-6-5-7-15(16)12-21-19(20-3)22-17-9-10-18(11-17)26-4;/h5-8,14,17-18,23H,9-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyNEPVRQNPQRKXQO-UHFFFAOYSA-N
MW540.54 g/mol
LogP3.08
Rot. Bonds8

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111530626) has the molecular formula C19H33IN4O2S2 and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111530626
Molecular FormulaC19H33IN4O2S2
Molecular Weight540.54 g/mol
Exact Mass540.11
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CS(=O)(=O)NC(C)C)NC1CCC(SC)C1.I
InChIInChI=1S/C19H32N4O2S2.HI/c1-14(2)23-27(24,25)13-16-8-6-5-7-15(16)12-21-19(20-3)22-17-9-10-18(11-17)26-4;/h5-8,14,17-18,23H,9-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyNEPVRQNPQRKXQO-UHFFFAOYSA-N
XLogP3.08
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.08
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

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017642
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111530274
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111529225
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111854658
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528570
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529645

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111530626) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CS(=O)(=O)NC(C)C)NC1CCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NEPVRQNPQRKXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2.HI/c1-14(2)23-27(24,25)13-16-8-6-5-7-15(16)12-21-19(20-3)22-17-9-10-18(11-17)26-4;/h5-8,14,17-18,23H,9-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111530626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).