1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

C20H39IN4O3S2 — CID 111710196

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I
InChIInChI=1S/C20H38N4O3S2.HI/c1-8-21-19(23-15-17(27-7)20(4,5)6)22-14-13-16-11-12-18(28-16)29(25,26)24(9-2)10-3;/h11-12,17H,8-10,13-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyTZVIDUGXESHZLY-UHFFFAOYSA-N
MW574.60 g/mol
LogP3.56
Rot. Bonds11

About 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (PubChem CID 111710196) has the molecular formula C20H39IN4O3S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
PubChem CID111710196
Molecular FormulaC20H39IN4O3S2
Molecular Weight574.60 g/mol
Exact Mass574.15
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I
InChIInChI=1S/C20H38N4O3S2.HI/c1-8-21-19(23-15-17(27-7)20(4,5)6)22-14-13-16-11-12-18(28-16)29(25,26)24(9-2)10-3;/h11-12,17H,8-10,13-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyTZVIDUGXESHZLY-UHFFFAOYSA-N
XLogP3.56
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 53.56
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

N-tert-butyl-2-[[[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111384419
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110976239
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111128559
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524833
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940890
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938693
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111710967
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
4-amino-N-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-methoxybutanamide;hydrochloride
CID 120591781
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971830

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (CID 111710196) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The InChIKey is TZVIDUGXESHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3S2.HI/c1-8-21-19(23-15-17(27-7)20(4,5)6)22-14-13-16-11-12-18(28-16)29(25,26)24(9-2)10-3;/h11-12,17H,8-10,13-15H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide has a molecular weight of 574.60 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111710196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).