1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C15H22IN5S — CID 111373682

IUPAC1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCn1ccnc1.I
InChIInChI=1S/C15H21N5S.HI/c1-16-15(18-8-11-20-10-7-17-13-20)19-9-12-21-14-5-3-2-4-6-14;/h2-7,10,13H,8-9,11-12H2,1H3,(H2,16,18,19);1H
InChIKeyWEBODBPLROSZTF-UHFFFAOYSA-N
MW431.35 g/mol
LogP2.46
Rot. Bonds7

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

1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373682) has the molecular formula C15H22IN5S and a molecular weight of 431.35 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373682
Molecular FormulaC15H22IN5S
Molecular Weight431.35 g/mol
Exact Mass431.06
IUPAC Name1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCn1ccnc1.I
InChIInChI=1S/C15H21N5S.HI/c1-16-15(18-8-11-20-10-7-17-13-20)19-9-12-21-14-5-3-2-4-6-14;/h2-7,10,13H,8-9,11-12H2,1H3,(H2,16,18,19);1H
InChIKeyWEBODBPLROSZTF-UHFFFAOYSA-N
XLogP2.46
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111694513
1-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111372206
1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111882335
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557053
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373682) is 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCSc1ccccc1)NCCn1ccnc1.I.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is WEBODBPLROSZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S.HI/c1-16-15(18-8-11-20-10-7-17-13-20)19-9-12-21-14-5-3-2-4-6-14;/h2-7,10,13H,8-9,11-12H2,1H3,(H2,16,18,19);1H.
What are the key properties of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 431.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).