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

C13H23ClIN3S — CID 111150383

IUPAC2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1ccc(Cl)s1.I
InChIInChI=1S/C13H22ClN3S.HI/c1-3-5-9-16-13(15-4-2)17-10-8-11-6-7-12(14)18-11;/h6-7H,3-5,8-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyAJADFMUSCMSBRB-UHFFFAOYSA-N
MW415.77 g/mol
LogP3.92
Rot. Bonds7

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

2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111150383) has the molecular formula C13H23ClIN3S and a molecular weight of 415.77 g/mol. Its IUPAC name is 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111150383
Molecular FormulaC13H23ClIN3S
Molecular Weight415.77 g/mol
Exact Mass415.03
IUPAC Name2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1ccc(Cl)s1.I
InChIInChI=1S/C13H22ClN3S.HI/c1-3-5-9-16-13(15-4-2)17-10-8-11-6-7-12(14)18-11;/h6-7H,3-5,8-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyAJADFMUSCMSBRB-UHFFFAOYSA-N
XLogP3.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974425
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651024
2-[2-(5-chlorothiophen-2-yl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354200
N-[2-[[N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927251
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215942
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111128559
1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158836
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111843934
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584888

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111150383) is 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide is CCCC/N=C(\NCC)NCCc1ccc(Cl)s1.I.
What is the InChIKey of 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is AJADFMUSCMSBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S.HI/c1-3-5-9-16-13(15-4-2)17-10-8-11-6-7-12(14)18-11;/h6-7H,3-5,8-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide?
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 415.77 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111150383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).