1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide

C16H31IN4O2S2 — CID 111150137

IUPAC1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I
InChIInChI=1S/C16H30N4O2S2.HI/c1-5-8-12-18-16(17-4)19-13-11-14-9-10-15(23-14)24(21,22)20(6-2)7-3;/h9-10H,5-8,11-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyCMSHRDWMAHZKBV-UHFFFAOYSA-N
MW502.49 g/mol
LogP2.90
Rot. Bonds10

About 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide

1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111150137) has the molecular formula C16H31IN4O2S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111150137
Molecular FormulaC16H31IN4O2S2
Molecular Weight502.49 g/mol
Exact Mass502.09
IUPAC Name1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I
InChIInChI=1S/C16H30N4O2S2.HI/c1-5-8-12-18-16(17-4)19-13-11-14-9-10-15(23-14)24(21,22)20(6-2)7-3;/h9-10H,5-8,11-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyCMSHRDWMAHZKBV-UHFFFAOYSA-N
XLogP2.90
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111128559
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971830
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704203
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855628
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019504
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586865
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951743
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110976239
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
N-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211375

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide (CID 111150137) is 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.I.
What is the InChIKey of 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CMSHRDWMAHZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S2.HI/c1-5-8-12-18-16(17-4)19-13-11-14-9-10-15(23-14)24(21,22)20(6-2)7-3;/h9-10H,5-8,11-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111150137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).