1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine

C18H34N4O2S2 — CID 111128559

IUPAC1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCc1ccc(S(=O)(=O)N(CC)CC)s1
InChIInChI=1S/C18H34N4O2S2/c1-5-9-10-14-20-18(19-6-2)21-15-13-16-11-12-17(25-16)26(23,24)22(7-3)8-4/h11-12H,5-10,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyKJPKRWAHFYQPNT-UHFFFAOYSA-N
MW402.63 g/mol
LogP3.07
Rot. Bonds12

About 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine (PubChem CID 111128559) has the molecular formula C18H34N4O2S2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine.

Molecular Properties

Compound Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
PubChem CID111128559
Molecular FormulaC18H34N4O2S2
Molecular Weight402.63 g/mol
Exact Mass402.21
IUPAC Name1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCc1ccc(S(=O)(=O)N(CC)CC)s1
InChIInChI=1S/C18H34N4O2S2/c1-5-9-10-14-20-18(19-6-2)21-15-13-16-11-12-17(25-16)26(23,24)22(7-3)8-4/h11-12H,5-10,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyKJPKRWAHFYQPNT-UHFFFAOYSA-N
XLogP3.07
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 53.07
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'}

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Related Compounds

1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110976239
1-butyl-3-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111150137
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-(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-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710196
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524833
1-cyclopropyl-2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethylguanidine
CID 110989219
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111150383
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine?
The IUPAC name of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine (CID 111128559) is 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine.
What is the SMILES notation for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine?
The canonical SMILES for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine is CCCCC/N=C(\NCC)NCCc1ccc(S(=O)(=O)N(CC)CC)s1.
What is the InChIKey of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine?
The InChIKey is KJPKRWAHFYQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2S2/c1-5-9-10-14-20-18(19-6-2)21-15-13-16-11-12-17(25-16)26(23,24)22(7-3)8-4/h11-12H,5-10,13-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine?
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine has a molecular weight of 402.63 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine is sourced from PubChem (CID 111128559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).