1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

C16H30IN3OS — CID 111238792

IUPAC1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(CC)s1.I
InChIInChI=1S/C16H29N3OS.HI/c1-4-6-11-20-12-7-10-18-16(17-3)19-13-15-9-8-14(5-2)21-15;/h8-9H,4-7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyATSGAKVQXRTLMP-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.80
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111238792) has the molecular formula C16H30IN3OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111238792
Molecular FormulaC16H30IN3OS
Molecular Weight439.41 g/mol
Exact Mass439.12
IUPAC Name1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(CC)s1.I
InChIInChI=1S/C16H29N3OS.HI/c1-4-6-11-20-12-7-10-18-16(17-3)19-13-15-9-8-14(5-2)21-15;/h8-9H,4-7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyATSGAKVQXRTLMP-UHFFFAOYSA-N
XLogP3.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.80
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

1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
tert-butyl N-[3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887048
methyl 6-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111957467
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
N-butyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111957650
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111238792) is 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccc(CC)s1.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ATSGAKVQXRTLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS.HI/c1-4-6-11-20-12-7-10-18-16(17-3)19-13-15-9-8-14(5-2)21-15;/h8-9H,4-7,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 439.41 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111238792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).