1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C19H24IN3S — CID 111373622

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCC1Cc2ccccc21.I
InChIInChI=1S/C19H23N3S.HI/c1-20-19(21-11-12-23-17-8-3-2-4-9-17)22-14-16-13-15-7-5-6-10-18(15)16;/h2-10,16H,11-14H2,1H3,(H2,20,21,22);1H
InChIKeySRIKNCFCRGTVMN-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.90
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373622) has the molecular formula C19H24IN3S and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373622
Molecular FormulaC19H24IN3S
Molecular Weight453.39 g/mol
Exact Mass453.07
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCC1Cc2ccccc21.I
InChIInChI=1S/C19H23N3S.HI/c1-20-19(21-11-12-23-17-8-3-2-4-9-17)22-14-16-13-15-7-5-6-10-18(15)16;/h2-10,16H,11-14H2,1H3,(H2,20,21,22);1H
InChIKeySRIKNCFCRGTVMN-UHFFFAOYSA-N
XLogP3.90
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402325
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360694
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687911
2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373074
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373622) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NCC1Cc2ccccc21.I.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is SRIKNCFCRGTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S.HI/c1-20-19(21-11-12-23-17-8-3-2-4-9-17)22-14-16-13-15-7-5-6-10-18(15)16;/h2-10,16H,11-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 3.90, 6 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-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).