1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

C18H23N3S — CID 111703358

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccsc1)NCC1Cc2ccccc21
InChIInChI=1S/C18H23N3S/c1-13(15-7-8-22-12-15)10-20-18(19-2)21-11-16-9-14-5-3-4-6-17(14)16/h3-8,12-13,16H,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyIBMBCFVDSFADBV-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.36
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703358) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111703358
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccsc1)NCC1Cc2ccccc21
InChIInChI=1S/C18H23N3S/c1-13(15-7-8-22-12-15)10-20-18(19-2)21-11-16-9-14-5-3-4-6-17(14)16/h3-8,12-13,16H,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyIBMBCFVDSFADBV-UHFFFAOYSA-N
XLogP3.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.36
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

1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703625
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682387
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704032
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703099
2-methyl-1-(2-phenylcyclopropyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703340
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111703358) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(\NCC(C)c1ccsc1)NCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is IBMBCFVDSFADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-13(15-7-8-22-12-15)10-20-18(19-2)21-11-16-9-14-5-3-4-6-17(14)16/h3-8,12-13,16H,9-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 313.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).