2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine

C17H20N4O2S — CID 111348980

IUPAC2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1cccs1
InChIInChI=1S/C17H20N4O2S/c1-2-10-18-17(19-11-9-16-4-3-12-24-16)20-13-14-5-7-15(8-6-14)21(22)23/h2-8,12H,1,9-11,13H2,(H2,18,19,20)
InChIKeyFOUBNYAKKBBPGU-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.12
Rot. Bonds8

About 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine

2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111348980) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111348980
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1cccs1
InChIInChI=1S/C17H20N4O2S/c1-2-10-18-17(19-11-9-16-4-3-12-24-16)20-13-14-5-7-15(8-6-14)21(22)23/h2-8,12H,1,9-11,13H2,(H2,18,19,20)
InChIKeyFOUBNYAKKBBPGU-UHFFFAOYSA-N
XLogP3.12
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.12
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': 'isolated_alkene', '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-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 110021109
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
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
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111348980) is 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1cccs1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is FOUBNYAKKBBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-2-10-18-17(19-11-9-16-4-3-12-24-16)20-13-14-5-7-15(8-6-14)21(22)23/h2-8,12H,1,9-11,13H2,(H2,18,19,20).
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine?
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 344.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111348980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).