4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide

C14H10ClFN2S — CID 1280763

IUPAC4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide
SMILESFc1ccc(C=NNC(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClFN2S/c15-12-5-3-11(4-6-12)14(19)18-17-9-10-1-7-13(16)8-2-10/h1-9H,(H,18,19)
InChIKeyWTBNQAZZAYXLGW-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.78
Rot. Bonds3

About 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide

4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide (PubChem CID 1280763) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide
PubChem CID1280763
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC Name4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide
SMILESFc1ccc(C=NNC(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10ClFN2S/c15-12-5-3-11(4-6-12)14(19)18-17-9-10-1-7-13(16)8-2-10/h1-9H,(H,18,19)
InChIKeyWTBNQAZZAYXLGW-UHFFFAOYSA-N
XLogP3.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide (CID 1280763) is 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide is Fc1ccc(C=NNC(=S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide?
The InChIKey is WTBNQAZZAYXLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-12-5-3-11(4-6-12)14(19)18-17-9-10-1-7-13(16)8-2-10/h1-9H,(H,18,19).
What are the key properties of 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide?
4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide has a molecular weight of 292.77 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)methylideneamino]benzenecarbothioamide is sourced from PubChem (CID 1280763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).