[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate

C21H18N2OS — CID 71674207

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18N2OS/c22-21(23-19-9-5-2-6-10-19)25-15-20(24)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14H,15H2,(H2,22,23)
InChIKeyRMQTYDXCPLUMRS-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.92
Rot. Bonds5

About [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate

[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate (PubChem CID 71674207) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
PubChem CID71674207
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18N2OS/c22-21(23-19-9-5-2-6-10-19)25-15-20(24)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14H,15H2,(H2,22,23)
InChIKeyRMQTYDXCPLUMRS-UHFFFAOYSA-N
XLogP4.92
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.92
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'}

Analyze [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate 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

benzyl N'-phenylcarbamimidothioate
CID 8774856
4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide
CID 54605449
[2-oxo-2-(4-phenylphenyl)ethyl] thiocyanate
CID 13180596
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
CID 143157844
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
CID 82531764
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
CID 136559418
methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
CID 71451133
1,1'-biphenyl;2-hydroxyacetamide
CID 174302760
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-N-phenylacetamide
CID 9145917
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
CID 129028325

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate (CID 71674207) is [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)SCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate?
The InChIKey is RMQTYDXCPLUMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c22-21(23-19-9-5-2-6-10-19)25-15-20(24)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14H,15H2,(H2,22,23).
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate?
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate has a molecular weight of 346.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate is sourced from PubChem (CID 71674207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).