1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C14H25N3OS — CID 111899283

IUPAC1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCCCOCCN/C(=N\C)NCc1ccc(C)s1
InChIInChI=1S/C14H25N3OS/c1-4-5-9-18-10-8-16-14(15-3)17-11-13-7-6-12(2)19-13/h6-7H,4-5,8-11H2,1-3H3,(H2,15,16,17)
InChIKeyXIFOMIQWBDYAGF-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.54
Rot. Bonds8

About 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899283) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899283
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCCCOCCN/C(=N\C)NCc1ccc(C)s1
InChIInChI=1S/C14H25N3OS/c1-4-5-9-18-10-8-16-14(15-3)17-11-13-7-6-12(2)19-13/h6-7H,4-5,8-11H2,1-3H3,(H2,15,16,17)
InChIKeyXIFOMIQWBDYAGF-UHFFFAOYSA-N
XLogP2.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.54
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'}

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Related Compounds

1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899117
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641861
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899283) is 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is CCCCOCCN/C(=N\C)NCc1ccc(C)s1.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is XIFOMIQWBDYAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-4-5-9-18-10-8-16-14(15-3)17-11-13-7-6-12(2)19-13/h6-7H,4-5,8-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 283.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).