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

C19H35IN4O3S2 — CID 109476853

IUPAC2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C19H34N4O3S2.HI/c1-4-20-18(22-15-19(12-13-24)10-6-5-7-11-19)21-14-16-8-9-17(27-16)28(25,26)23(2)3;/h8-9,24H,4-7,10-15H2,1-3H3,(H2,20,21,22);1H
InChIKeySEDHBZJRSVBUPH-UHFFFAOYSA-N
MW558.55 g/mol
LogP3.00
Rot. Bonds9

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

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 109476853) has the molecular formula C19H35IN4O3S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID109476853
Molecular FormulaC19H35IN4O3S2
Molecular Weight558.55 g/mol
Exact Mass558.12
IUPAC Name2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C19H34N4O3S2.HI/c1-4-20-18(22-15-19(12-13-24)10-6-5-7-11-19)21-14-16-8-9-17(27-16)28(25,26)23(2)3;/h8-9,24H,4-7,10-15H2,1-3H3,(H2,20,21,22);1H
InChIKeySEDHBZJRSVBUPH-UHFFFAOYSA-N
XLogP3.00
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 53.00
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

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476854
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212
1-cyclohexyl-2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethylguanidine
CID 110957332
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609663
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111292285
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470421
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937479
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109477037
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 109476853) is 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)s1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is SEDHBZJRSVBUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S2.HI/c1-4-20-18(22-15-19(12-13-24)10-6-5-7-11-19)21-14-16-8-9-17(27-16)28(25,26)23(2)3;/h8-9,24H,4-7,10-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide?
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109476853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).