1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C14H25IN4O2S3 — CID 111528350

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NC1CCC(SC)C1.I
InChIInChI=1S/C14H24N4O2S3.HI/c1-3-16-14(18-10-4-5-11(8-10)21-2)17-9-12-6-7-13(22-12)23(15,19)20;/h6-7,10-11H,3-5,8-9H2,1-2H3,(H2,15,19,20)(H2,16,17,18);1H
InChIKeyAQDVYVFZQMLDHO-UHFFFAOYSA-N
MW504.49 g/mol
LogP2.35
Rot. Bonds6

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111528350) has the molecular formula C14H25IN4O2S3 and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111528350
Molecular FormulaC14H25IN4O2S3
Molecular Weight504.49 g/mol
Exact Mass504.02
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NC1CCC(SC)C1.I
InChIInChI=1S/C14H24N4O2S3.HI/c1-3-16-14(18-10-4-5-11(8-10)21-2)17-9-12-6-7-13(22-12)23(15,19)20;/h6-7,10-11H,3-5,8-9H2,1-2H3,(H2,15,19,20)(H2,16,17,18);1H
InChIKeyAQDVYVFZQMLDHO-UHFFFAOYSA-N
XLogP2.35
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111528400
1-ethyl-3-(2-methylcyclopropyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111962285
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111946791
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530637
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111920913
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111528350) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is AQDVYVFZQMLDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S3.HI/c1-3-16-14(18-10-4-5-11(8-10)21-2)17-9-12-6-7-13(22-12)23(15,19)20;/h6-7,10-11H,3-5,8-9H2,1-2H3,(H2,15,19,20)(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 504.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111528350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).