2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C16H27IN4O2S2 — CID 111529894

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H26N4O2S2.HI/c1-18-16(20-13-5-6-14(11-13)23-2)19-10-9-12-3-7-15(8-4-12)24(17,21)22;/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyPQLKLPWYAHGCTR-UHFFFAOYSA-N
MW498.46 g/mol
LogP1.94
Rot. Bonds6

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111529894) has the molecular formula C16H27IN4O2S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111529894
Molecular FormulaC16H27IN4O2S2
Molecular Weight498.46 g/mol
Exact Mass498.06
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H26N4O2S2.HI/c1-18-16(20-13-5-6-14(11-13)23-2)19-10-9-12-3-7-15(8-4-12)24(17,21)22;/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyPQLKLPWYAHGCTR-UHFFFAOYSA-N
XLogP1.94
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 51.94
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-(3-methylsulfanylcyclopentyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111529225
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528570
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111528923
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529102
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530055
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530124
2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111255804
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111558115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111529894) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is PQLKLPWYAHGCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2.HI/c1-18-16(20-13-5-6-14(11-13)23-2)19-10-9-12-3-7-15(8-4-12)24(17,21)22;/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 1.94, 6 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-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111529894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).