S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate

C32H27N2O2S2Sb — CID 16686573

IUPACS-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)S[Sb](SC(=O)Nc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C7H7NOS.3C6H5.Sb/c2*9-7(10)8-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h2*1-5H,(H2,8,9,10);3*1-5H;/q;;;;;+2/p-2
InChIKeyQUCPLHOQYLQBMQ-UHFFFAOYSA-L
MW657.47 g/mol
LogP7.03
Rot. Bonds7

About S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate

S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate (PubChem CID 16686573) has the molecular formula C32H27N2O2S2Sb and a molecular weight of 657.47 g/mol. Its IUPAC name is S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameS-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate
PubChem CID16686573
Molecular FormulaC32H27N2O2S2Sb
Molecular Weight657.47 g/mol
Exact Mass656.06
IUPAC NameS-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)S[Sb](SC(=O)Nc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C7H7NOS.3C6H5.Sb/c2*9-7(10)8-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h2*1-5H,(H2,8,9,10);3*1-5H;/q;;;;;+2/p-2
InChIKeyQUCPLHOQYLQBMQ-UHFFFAOYSA-L
XLogP7.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.47
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(phenylcarbamoyl) ethanethioate
CID 130006234
S-benzyl N-phenylcarbamothioate
CID 11459176
cobalt;N-phenylacetamide
CID 158689050
phenylurea;thiourea
CID 160770333
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
3-fluoro-N-phenylpropanamide
CID 70366284
1,1-bis(methylamino)-3-phenylurea
CID 54267679
3-anilino-N-phenyl-3-sulfanylidenepropanamide
CID 2771545
1-chloro-1-methyl-3-phenylurea
CID 173170547
ethane;N-phenylcarbamoyl chloride
CID 91362970

Frequently Asked Questions

What is the IUPAC name of S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate?
The IUPAC name of S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate (CID 16686573) is S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate.
What is the SMILES notation for S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate?
The canonical SMILES for S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate is O=C(Nc1ccccc1)S[Sb](SC(=O)Nc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate?
The InChIKey is QUCPLHOQYLQBMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7NOS.3C6H5.Sb/c2*9-7(10)8-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h2*1-5H,(H2,8,9,10);3*1-5H;/q;;;;;+2/p-2.
What are the key properties of S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate?
S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate has a molecular weight of 657.47 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate is sourced from PubChem (CID 16686573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).