1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea

C20H14FN3OS — CID 8870709

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESO=C1/C(=N\NC(=S)NCc2ccc(F)cc2)c2cccc3cccc1c23
InChIInChI=1S/C20H14FN3OS/c21-14-9-7-12(8-10-14)11-22-20(26)24-23-18-15-5-1-3-13-4-2-6-16(17(13)15)19(18)25/h1-10H,11H2,(H2,22,24,26)/b23-18-
InChIKeyAFDVUEPQWOQOTC-NKFKGCMQSA-N
MW363.42 g/mol
LogP3.54
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea (PubChem CID 8870709) has the molecular formula C20H14FN3OS and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
PubChem CID8870709
Molecular FormulaC20H14FN3OS
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESO=C1/C(=N\NC(=S)NCc2ccc(F)cc2)c2cccc3cccc1c23
InChIInChI=1S/C20H14FN3OS/c21-14-9-7-12(8-10-14)11-22-20(26)24-23-18-15-5-1-3-13-4-2-6-16(17(13)15)19(18)25/h1-10H,11H2,(H2,22,24,26)/b23-18-
InChIKeyAFDVUEPQWOQOTC-NKFKGCMQSA-N
XLogP3.54
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea (CID 8870709) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea is O=C1/C(=N\NC(=S)NCc2ccc(F)cc2)c2cccc3cccc1c23.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The InChIKey is AFDVUEPQWOQOTC-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H14FN3OS/c21-14-9-7-12(8-10-14)11-22-20(26)24-23-18-15-5-1-3-13-4-2-6-16(17(13)15)19(18)25/h1-10H,11H2,(H2,22,24,26)/b23-18-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea has a molecular weight of 363.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea is sourced from PubChem (CID 8870709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).