1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C19H36N4O3S2 — CID 111971830

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCOCCC(C)C)s1
InChIInChI=1S/C19H36N4O3S2/c1-6-23(7-2)28(24,25)18-9-8-17(27-18)10-12-21-19(20-5)22-13-15-26-14-11-16(3)4/h8-9,16H,6-7,10-15H2,1-5H3,(H2,20,21,22)
InChIKeyCOJACMGIPNVTIU-UHFFFAOYSA-N
MW432.66 g/mol
LogP2.55
Rot. Bonds13

About 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111971830) has the molecular formula C19H36N4O3S2 and a molecular weight of 432.66 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111971830
Molecular FormulaC19H36N4O3S2
Molecular Weight432.66 g/mol
Exact Mass432.22
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCOCCC(C)C)s1
InChIInChI=1S/C19H36N4O3S2/c1-6-23(7-2)28(24,25)18-9-8-17(27-18)10-12-21-19(20-5)22-13-15-26-14-11-16(3)4/h8-9,16H,6-7,10-15H2,1-5H3,(H2,20,21,22)
InChIKeyCOJACMGIPNVTIU-UHFFFAOYSA-N
XLogP2.55
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405286
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
1-benzyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 110954511
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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586865
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]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110976239
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
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-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019504
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111970785
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710196

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111971830) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is CCN(CC)S(=O)(=O)c1ccc(CCN/C(=N/C)NCCOCCC(C)C)s1.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is COJACMGIPNVTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3S2/c1-6-23(7-2)28(24,25)18-9-8-17(27-18)10-12-21-19(20-5)22-13-15-26-14-11-16(3)4/h8-9,16H,6-7,10-15H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 432.66 g/mol, XLogP of 2.55, 13 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]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).