1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H34IN5O2S2 — CID 111760032

IUPAC1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C18H33N5O2S2.HI/c1-4-23(5-2)27(24,25)14-10-20-18(19-3)21-15-16(17-9-8-13-26-17)22-11-6-7-12-22;/h8-9,13,16H,4-7,10-12,14-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyIWNQOJPIBHAFNF-UHFFFAOYSA-N
MW543.54 g/mol
LogP2.34
Rot. Bonds10

About 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111760032) has the molecular formula C18H34IN5O2S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111760032
Molecular FormulaC18H34IN5O2S2
Molecular Weight543.54 g/mol
Exact Mass543.12
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C18H33N5O2S2.HI/c1-4-23(5-2)27(24,25)14-10-20-18(19-3)21-15-16(17-9-8-13-26-17)22-11-6-7-12-22;/h8-9,13,16H,4-7,10-12,14-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyIWNQOJPIBHAFNF-UHFFFAOYSA-N
XLogP2.34
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 52.34
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-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012365
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012463
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011618
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111791418
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283793
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111760032) is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IWNQOJPIBHAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S2.HI/c1-4-23(5-2)27(24,25)14-10-20-18(19-3)21-15-16(17-9-8-13-26-17)22-11-6-7-12-22;/h8-9,13,16H,4-7,10-12,14-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).