1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide

C14H25ClIN3S — CID 111158836

IUPAC1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCc1ccc(Cl)s1)NCC.I
InChIInChI=1S/C14H24ClN3S.HI/c1-4-6-11-18(3)14(16-5-2)17-10-9-12-7-8-13(15)19-12;/h7-8H,4-6,9-11H2,1-3H3,(H,16,17);1H
InChIKeyLVUBGFJNESQOFD-UHFFFAOYSA-N
MW429.80 g/mol
LogP4.26
Rot. Bonds7

About 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide

1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158836) has the molecular formula C14H25ClIN3S and a molecular weight of 429.80 g/mol. Its IUPAC name is 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158836
Molecular FormulaC14H25ClIN3S
Molecular Weight429.80 g/mol
Exact Mass429.05
IUPAC Name1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCc1ccc(Cl)s1)NCC.I
InChIInChI=1S/C14H24ClN3S.HI/c1-4-6-11-18(3)14(16-5-2)17-10-9-12-7-8-13(15)19-12;/h7-8H,4-6,9-11H2,1-3H3,(H,16,17);1H
InChIKeyLVUBGFJNESQOFD-UHFFFAOYSA-N
XLogP4.26
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111159672
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111150383
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402751
N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363232
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
1-butyl-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 75364838
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111159266
4-acetyl-N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962873

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111158836) is 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CCc1ccc(Cl)s1)NCC.I.
What is the InChIKey of 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is LVUBGFJNESQOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3S.HI/c1-4-6-11-18(3)14(16-5-2)17-10-9-12-7-8-13(15)19-12;/h7-8H,4-6,9-11H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 429.80 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).