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

C18H24IN5O4S2 — CID 136922926

IUPAC1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H23N5O4S2.HI/c1-28-11-10-20-18(21-12-14-2-6-16(7-3-14)23(24)25)22-13-15-4-8-17(9-5-15)29(19,26)27;/h2-9H,10-13H2,1H3,(H2,19,26,27)(H2,20,21,22);1H
InChIKeyMOVLDPKOFJVPNQ-UHFFFAOYSA-N
MW565.46 g/mol
LogP2.46
Rot. Bonds9

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

1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 136922926) has the molecular formula C18H24IN5O4S2 and a molecular weight of 565.46 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID136922926
Molecular FormulaC18H24IN5O4S2
Molecular Weight565.46 g/mol
Exact Mass565.03
IUPAC Name1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H23N5O4S2.HI/c1-28-11-10-20-18(21-12-14-2-6-16(7-3-14)23(24)25)22-13-15-4-8-17(9-5-15)29(19,26)27;/h2-9H,10-13H2,1H3,(H2,19,26,27)(H2,20,21,22);1H
InChIKeyMOVLDPKOFJVPNQ-UHFFFAOYSA-N
XLogP2.46
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136920582
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111343623
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
1-cyclopentyl-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111495703
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 136922926) is 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MOVLDPKOFJVPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2.HI/c1-28-11-10-20-18(21-12-14-2-6-16(7-3-14)23(24)25)22-13-15-4-8-17(9-5-15)29(19,26)27;/h2-9H,10-13H2,1H3,(H2,19,26,27)(H2,20,21,22);1H.
What are the key properties of 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 136922926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).