1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C18H32N4O2S2 — CID 111158401

IUPAC1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC
InChIInChI=1S/C18H32N4O2S2/c1-4-6-12-21(3)18(19-5-2)20-15-16-10-11-17(25-16)26(23,24)22-13-8-7-9-14-22/h10-11H,4-9,12-15H2,1-3H3,(H,19,20)
InChIKeyDEWNHHJEEHJASK-UHFFFAOYSA-N
MW400.61 g/mol
LogP3.12
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111158401) has the molecular formula C18H32N4O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111158401
Molecular FormulaC18H32N4O2S2
Molecular Weight400.61 g/mol
Exact Mass400.20
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC
InChIInChI=1S/C18H32N4O2S2/c1-4-6-12-21(3)18(19-5-2)20-15-16-10-11-17(25-16)26(23,24)22-13-8-7-9-14-22/h10-11H,4-9,12-15H2,1-3H3,(H,19,20)
InChIKeyDEWNHHJEEHJASK-UHFFFAOYSA-N
XLogP3.12
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 100673370
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038621
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111038588
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111158401) is 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is CCCCN(C)/C(=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is DEWNHHJEEHJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S2/c1-4-6-12-21(3)18(19-5-2)20-15-16-10-11-17(25-16)26(23,24)22-13-8-7-9-14-22/h10-11H,4-9,12-15H2,1-3H3,(H,19,20).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 400.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111158401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).