2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C15H29IN4O2S3 — CID 111609663

IUPAC2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC(C)(C)SC.I
InChIInChI=1S/C15H28N4O2S3.HI/c1-7-16-14(18-11-15(2,3)22-6)17-10-12-8-9-13(23-12)24(20,21)19(4)5;/h8-9H,7,10-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyPBEYYGOQPBRILN-UHFFFAOYSA-N
MW520.53 g/mol
LogP2.81
Rot. Bonds8

About 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609663) has the molecular formula C15H29IN4O2S3 and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609663
Molecular FormulaC15H29IN4O2S3
Molecular Weight520.53 g/mol
Exact Mass520.05
IUPAC Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC(C)(C)SC.I
InChIInChI=1S/C15H28N4O2S3.HI/c1-7-16-14(18-11-15(2,3)22-6)17-10-12-8-9-13(23-12)24(20,21)19(4)5;/h8-9H,7,10-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyPBEYYGOQPBRILN-UHFFFAOYSA-N
XLogP2.81
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109476853
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476854
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937479
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610469
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181897
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611507
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611589
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705679
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111625097
N'-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958350

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609663) is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC(C)(C)SC.I.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is PBEYYGOQPBRILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S3.HI/c1-7-16-14(18-11-15(2,3)22-6)17-10-12-8-9-13(23-12)24(20,21)19(4)5;/h8-9H,7,10-11H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 520.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).