1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine

C14H25N3S — CID 111159672

IUPAC1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
SMILESCCCCN(C)/C(=N/CCc1cccs1)NCC
InChIInChI=1S/C14H25N3S/c1-4-6-11-17(3)14(15-5-2)16-10-9-13-8-7-12-18-13/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)
InChIKeyCGPVOBOPFWTTMG-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.99
Rot. Bonds7

About 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine

1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111159672) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID111159672
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
SMILESCCCCN(C)/C(=N/CCc1cccs1)NCC
InChIInChI=1S/C14H25N3S/c1-4-6-11-17(3)14(15-5-2)16-10-9-13-8-7-12-18-13/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16)
InChIKeyCGPVOBOPFWTTMG-UHFFFAOYSA-N
XLogP2.99
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.99
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'}

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Related Compounds

3-ethyl-1,1-dimethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111350272
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109423172
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111241383
1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158836
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
1-butyl-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 75364838
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine (CID 111159672) is 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine is CCCCN(C)/C(=N/CCc1cccs1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is CGPVOBOPFWTTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-4-6-11-17(3)14(15-5-2)16-10-9-13-8-7-12-18-13/h7-8,12H,4-6,9-11H2,1-3H3,(H,15,16).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine?
1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 267.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111159672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).