1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

C18H21FN4O2S — CID 111311266

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN4O2S/c1-20-18(22-13-14-4-2-5-16(12-14)23(24)25)21-10-3-11-26-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyGNKSPIUEMAONLF-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.58
Rot. Bonds8

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111311266) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111311266
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN4O2S/c1-20-18(22-13-14-4-2-5-16(12-14)23(24)25)21-10-3-11-26-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H2,20,21,22)
InChIKeyGNKSPIUEMAONLF-UHFFFAOYSA-N
XLogP3.58
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.58
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111567421
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111972382
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111311135
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349714
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111311266) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCCCSc1ccc(F)cc1)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is GNKSPIUEMAONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-20-18(22-13-14-4-2-5-16(12-14)23(24)25)21-10-3-11-26-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 376.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111311266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).