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

C15H26N4O2S2 — CID 111038573

IUPAC1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C15H26N4O2S2/c1-2-3-9-17-15(16)18-12-13-7-8-14(22-13)23(20,21)19-10-5-4-6-11-19/h7-8H,2-6,9-12H2,1H3,(H3,16,17,18)
InChIKeyMPQFCZDPBWLIAM-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.13
Rot. Bonds7

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

1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111038573) has the molecular formula C15H26N4O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111038573
Molecular FormulaC15H26N4O2S2
Molecular Weight358.53 g/mol
Exact Mass358.15
IUPAC Name1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C15H26N4O2S2/c1-2-3-9-17-15(16)18-12-13-7-8-14(22-13)23(20,21)19-10-5-4-6-11-19/h7-8H,2-6,9-12H2,1H3,(H3,16,17,18)
InChIKeyMPQFCZDPBWLIAM-UHFFFAOYSA-N
XLogP2.13
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.13
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-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
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
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401
1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 100673370
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
N-hexyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51156188
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111038573) is 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is CCCCN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is MPQFCZDPBWLIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2/c1-2-3-9-17-15(16)18-12-13-7-8-14(22-13)23(20,21)19-10-5-4-6-11-19/h7-8H,2-6,9-12H2,1H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111038573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).