N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide

C16H14FN5OS — CID 163600638

IUPACN-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide
SMILES[H]/N=C(/C(=NNc1cccc(F)c1)C(=O)NC(N)=S)c1ccccc1
InChIInChI=1S/C16H14FN5OS/c17-11-7-4-8-12(9-11)21-22-14(15(23)20-16(19)24)13(18)10-5-2-1-3-6-10/h1-9,18,21H,(H3,19,20,23,24)/b18-13+,22-14?
InChIKeyGYLIOWCLSJQTOF-QKLAGQTNSA-N
MW343.39 g/mol
LogP2.02
Rot. Bonds5

About N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide

N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide (PubChem CID 163600638) has the molecular formula C16H14FN5OS and a molecular weight of 343.39 g/mol. Its IUPAC name is N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide.

Molecular Properties

Compound NameN-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide
PubChem CID163600638
Molecular FormulaC16H14FN5OS
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC NameN-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide
SMILES[H]/N=C(/C(=NNc1cccc(F)c1)C(=O)NC(N)=S)c1ccccc1
InChIInChI=1S/C16H14FN5OS/c17-11-7-4-8-12(9-11)21-22-14(15(23)20-16(19)24)13(18)10-5-2-1-3-6-10/h1-9,18,21H,(H3,19,20,23,24)/b18-13+,22-14?
InChIKeyGYLIOWCLSJQTOF-QKLAGQTNSA-N
XLogP2.02
TPSA103.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide?
The IUPAC name of N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide (CID 163600638) is N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide.
What is the SMILES notation for N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide?
The canonical SMILES for N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide is [H]/N=C(/C(=NNc1cccc(F)c1)C(=O)NC(N)=S)c1ccccc1.
What is the InChIKey of N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide?
The InChIKey is GYLIOWCLSJQTOF-QKLAGQTNSA-N. The full InChI is InChI=1S/C16H14FN5OS/c17-11-7-4-8-12(9-11)21-22-14(15(23)20-16(19)24)13(18)10-5-2-1-3-6-10/h1-9,18,21H,(H3,19,20,23,24)/b18-13+,22-14?.
What are the key properties of N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide?
N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide has a molecular weight of 343.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide is sourced from PubChem (CID 163600638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).