2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C17H21IN4O2S — CID 111373062

IUPAC2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C17H20N4O2S.HI/c1-18-17(19-11-12-24-16-5-3-2-4-6-16)20-13-14-7-9-15(10-8-14)21(22)23;/h2-10H,11-13H2,1H3,(H2,18,19,20);1H
InChIKeyMVAWPFRKFQWOKN-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.67
Rot. Bonds7

About 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373062) has the molecular formula C17H21IN4O2S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373062
Molecular FormulaC17H21IN4O2S
Molecular Weight472.35 g/mol
Exact Mass472.04
IUPAC Name2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C17H20N4O2S.HI/c1-18-17(19-11-12-24-16-5-3-2-4-6-16)20-13-14-7-9-15(10-8-14)21(22)23;/h2-10H,11-13H2,1H3,(H2,18,19,20);1H
InChIKeyMVAWPFRKFQWOKN-UHFFFAOYSA-N
XLogP3.67
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.67
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
N-ethyl-4-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111372436
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111174467
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373062) is 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is MVAWPFRKFQWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.HI/c1-18-17(19-11-12-24-16-5-3-2-4-6-16)20-13-14-7-9-15(10-8-14)21(22)23;/h2-10H,11-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 472.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).