1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H29IN4O3S2 — CID 111149517

IUPAC1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC.I
InChIInChI=1S/C16H28N4O3S2.HI/c1-3-5-8-18-16(17-4-2)19-13-14-6-7-15(24-14)25(21,22)20-9-11-23-12-10-20;/h6-7H,3-5,8-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyBVKQTLKBYYTZES-UHFFFAOYSA-N
MW516.47 g/mol
LogP2.24
Rot. Bonds8

About 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111149517) has the molecular formula C16H29IN4O3S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111149517
Molecular FormulaC16H29IN4O3S2
Molecular Weight516.47 g/mol
Exact Mass516.07
IUPAC Name1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC.I
InChIInChI=1S/C16H28N4O3S2.HI/c1-3-5-8-18-16(17-4-2)19-13-14-6-7-15(24-14)25(21,22)20-9-11-23-12-10-20;/h6-7H,3-5,8-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyBVKQTLKBYYTZES-UHFFFAOYSA-N
XLogP2.24
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.24
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'}, {'alert_name': 'iodine', '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-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474912
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128758
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143849
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973019

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111149517) is 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BVKQTLKBYYTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S2.HI/c1-3-5-8-18-16(17-4-2)19-13-14-6-7-15(24-14)25(21,22)20-9-11-23-12-10-20;/h6-7H,3-5,8-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).