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

C20H19FN4O2S — CID 111266043

IUPAC1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCc2cccs2)NCc2ccccc2F)cc1
InChIInChI=1S/C20H19FN4O2S/c21-19-6-2-1-4-16(19)13-23-20(24-14-18-5-3-11-28-18)22-12-15-7-9-17(10-8-15)25(26)27/h1-11H,12-14H2,(H2,22,23,24)
InChIKeyWPRQHLGKDTYZKG-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.23
Rot. Bonds7

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

1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111266043) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111266043
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCc2cccs2)NCc2ccccc2F)cc1
InChIInChI=1S/C20H19FN4O2S/c21-19-6-2-1-4-16(19)13-23-20(24-14-18-5-3-11-28-18)22-12-15-7-9-17(10-8-15)25(26)27/h1-11H,12-14H2,(H2,22,23,24)
InChIKeyWPRQHLGKDTYZKG-UHFFFAOYSA-N
XLogP4.23
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111255385
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111906960
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111190367
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111316114
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111901666
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111829710
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111369343
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111266043) is 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is O=[N+]([O-])c1ccc(C/N=C(\NCc2cccs2)NCc2ccccc2F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is WPRQHLGKDTYZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-19-6-2-1-4-16(19)13-23-20(24-14-18-5-3-11-28-18)22-12-15-7-9-17(10-8-15)25(26)27/h1-11H,12-14H2,(H2,22,23,24).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 398.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111266043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).