benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate

C21H18ClN3S — CID 168612172

IUPACbenzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(-c2ccccc2)cc1Cl)SCc1ccccc1
InChIInChI=1S/C21H18ClN3S/c22-20-13-18(17-9-5-2-6-10-17)11-12-19(20)14-24-25-21(23)26-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,25)
InChIKeyYSJAWNLCYWMQBG-UHFFFAOYSA-N
MW379.92 g/mol
LogP5.59
Rot. Bonds5

About benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612172) has the molecular formula C21H18ClN3S and a molecular weight of 379.92 g/mol. Its IUPAC name is benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
PubChem CID168612172
Molecular FormulaC21H18ClN3S
Molecular Weight379.92 g/mol
Exact Mass379.09
IUPAC Namebenzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(-c2ccccc2)cc1Cl)SCc1ccccc1
InChIInChI=1S/C21H18ClN3S/c22-20-13-18(17-9-5-2-6-10-17)11-12-19(20)14-24-25-21(23)26-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,25)
InChIKeyYSJAWNLCYWMQBG-UHFFFAOYSA-N
XLogP5.59
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate 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 benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate (CID 168612172) is benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(-c2ccccc2)cc1Cl)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is YSJAWNLCYWMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S/c22-20-13-18(17-9-5-2-6-10-17)11-12-19(20)14-24-25-21(23)26-15-16-7-3-1-4-8-16/h1-14H,15H2,(H2,23,25).
What are the key properties of benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 379.92 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).