1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine

C15H21N3S — CID 166195081

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCc1csc2ccccc12
InChIInChI=1S/C15H21N3S/c1-11(2)9-18-15(16)17-8-7-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11H,7-9H2,1-2H3,(H3,16,17,18)
InChIKeyJMWPLEFDJGJEIS-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine

1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine (PubChem CID 166195081) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine
PubChem CID166195081
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NCCc1csc2ccccc12
InChIInChI=1S/C15H21N3S/c1-11(2)9-18-15(16)17-8-7-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11H,7-9H2,1-2H3,(H3,16,17,18)
InChIKeyJMWPLEFDJGJEIS-UHFFFAOYSA-N
XLogP3.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

2-(2-methylpropyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 122081853
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 112836964
3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
CID 115120046
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
1-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149117
N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251699
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
CID 119118932
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 112836932

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine (CID 166195081) is 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NCCc1csc2ccccc12.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine?
The InChIKey is JMWPLEFDJGJEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)9-18-15(16)17-8-7-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11H,7-9H2,1-2H3,(H3,16,17,18).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine?
1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine has a molecular weight of 275.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 166195081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).