(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione

C12H13FN2O3S — CID 176925712

IUPAC(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione
SMILESCOc1cc(F)c([N+](=O)[O-])cc1/C(C(C)=S)=C(\C)N
InChIInChI=1S/C12H13FN2O3S/c1-6(14)12(7(2)19)8-4-10(15(16)17)9(13)5-11(8)18-3/h4-5H,14H2,1-3H3/b12-6+
InChIKeyCJMMNUAWTHGGOJ-WUXMJOGZSA-N
MW284.31 g/mol
LogP2.82
Rot. Bonds4

About (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione

(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione (PubChem CID 176925712) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione.

Molecular Properties

Compound Name(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione
PubChem CID176925712
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione
SMILESCOc1cc(F)c([N+](=O)[O-])cc1/C(C(C)=S)=C(\C)N
InChIInChI=1S/C12H13FN2O3S/c1-6(14)12(7(2)19)8-4-10(15(16)17)9(13)5-11(8)18-3/h4-5H,14H2,1-3H3/b12-6+
InChIKeyCJMMNUAWTHGGOJ-WUXMJOGZSA-N
XLogP2.82
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 159565656
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
N-(5-fluoro-2-methoxy-4-nitrophenyl)formamide
CID 168650974
(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione?
The IUPAC name of (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione (CID 176925712) is (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione.
What is the SMILES notation for (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione?
The canonical SMILES for (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione is COc1cc(F)c([N+](=O)[O-])cc1/C(C(C)=S)=C(\C)N.
What is the InChIKey of (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione?
The InChIKey is CJMMNUAWTHGGOJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-6(14)12(7(2)19)8-4-10(15(16)17)9(13)5-11(8)18-3/h4-5H,14H2,1-3H3/b12-6+.
What are the key properties of (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione?
(Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione has a molecular weight of 284.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-(4-fluoro-2-methoxy-5-nitrophenyl)pent-3-ene-2-thione is sourced from PubChem (CID 176925712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).