1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C17H22IN3S — CID 110954287

IUPAC1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccccc1.I
InChIInChI=1S/C17H21N3S.HI/c1-18-17(20-14-15-8-4-2-5-9-15)19-12-13-21-16-10-6-3-7-11-16;/h2-11H,12-14H2,1H3,(H2,18,19,20);1H
InChIKeyXRCJKMBSEZWOAU-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.76
Rot. Bonds6

About 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 110954287) has the molecular formula C17H22IN3S and a molecular weight of 427.36 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID110954287
Molecular FormulaC17H22IN3S
Molecular Weight427.36 g/mol
Exact Mass427.06
IUPAC Name1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccccc1.I
InChIInChI=1S/C17H21N3S.HI/c1-18-17(20-14-15-8-4-2-5-9-15)19-12-13-21-16-10-6-3-7-11-16;/h2-11H,12-14H2,1H3,(H2,18,19,20);1H
InChIKeyXRCJKMBSEZWOAU-UHFFFAOYSA-N
XLogP3.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.76
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

2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
N-ethyl-4-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111372436
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111797095
2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 110954287) is 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is XRCJKMBSEZWOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S.HI/c1-18-17(20-14-15-8-4-2-5-9-15)19-12-13-21-16-10-6-3-7-11-16;/h2-11H,12-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 427.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110954287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).