2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C15H29IN4S — CID 111059984

IUPAC2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)CCCC/N=C(\N)NCCc1cccs1.I
InChIInChI=1S/C15H28N4S.HI/c1-3-19(4-2)12-6-5-10-17-15(16)18-11-9-14-8-7-13-20-14;/h7-8,13H,3-6,9-12H2,1-2H3,(H3,16,17,18);1H
InChIKeyKVYOCCMLYOJYRU-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.93
Rot. Bonds10

About 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111059984) has the molecular formula C15H29IN4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111059984
Molecular FormulaC15H29IN4S
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)CCCC/N=C(\N)NCCc1cccs1.I
InChIInChI=1S/C15H28N4S.HI/c1-3-19(4-2)12-6-5-10-17-15(16)18-11-9-14-8-7-13-20-14;/h7-8,13H,3-6,9-12H2,1-2H3,(H3,16,17,18);1H
InChIKeyKVYOCCMLYOJYRU-UHFFFAOYSA-N
XLogP2.93
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111096493
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111060171
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111600359
2-[2-(methanesulfonamido)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111044052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111059984) is 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN(CC)CCCC/N=C(\N)NCCc1cccs1.I.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KVYOCCMLYOJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S.HI/c1-3-19(4-2)12-6-5-10-17-15(16)18-11-9-14-8-7-13-20-14;/h7-8,13H,3-6,9-12H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 424.40 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111059984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).