phenacyl N,N-diphenylcarbamodithioate

C21H17NOS2 — CID 86113717

IUPACphenacyl N,N-diphenylcarbamodithioate
SMILESO=C(CSC(=S)N(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NOS2/c23-20(17-10-4-1-5-11-17)16-25-21(24)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyZQOOOBJAQJTJGX-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.73
Rot. Bonds5

About phenacyl N,N-diphenylcarbamodithioate

phenacyl N,N-diphenylcarbamodithioate (PubChem CID 86113717) has the molecular formula C21H17NOS2 and a molecular weight of 363.51 g/mol. Its IUPAC name is phenacyl N,N-diphenylcarbamodithioate.

Molecular Properties

Compound Namephenacyl N,N-diphenylcarbamodithioate
PubChem CID86113717
Molecular FormulaC21H17NOS2
Molecular Weight363.51 g/mol
Exact Mass363.08
IUPAC Namephenacyl N,N-diphenylcarbamodithioate
SMILESO=C(CSC(=S)N(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NOS2/c23-20(17-10-4-1-5-11-17)16-25-21(24)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyZQOOOBJAQJTJGX-UHFFFAOYSA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
CID 134846948
CID 134846948
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
CID 15311920
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
2-(N-hydroxyanilino)-1-phenylethanone
CID 12025652
2-ethylsulfanyl-1-phenylethanone
CID 2776060
phenacylsulfanyl N-butylcarbamodithioate
CID 110192273
phenacyl N-ethyl-N-methylcarbamimidothioate
CID 144986301
phenacylsulfanyl N-propan-2-ylcarbamodithioate
CID 110189952

Frequently Asked Questions

What is the IUPAC name of phenacyl N,N-diphenylcarbamodithioate?
The IUPAC name of phenacyl N,N-diphenylcarbamodithioate (CID 86113717) is phenacyl N,N-diphenylcarbamodithioate.
What is the SMILES notation for phenacyl N,N-diphenylcarbamodithioate?
The canonical SMILES for phenacyl N,N-diphenylcarbamodithioate is O=C(CSC(=S)N(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of phenacyl N,N-diphenylcarbamodithioate?
The InChIKey is ZQOOOBJAQJTJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS2/c23-20(17-10-4-1-5-11-17)16-25-21(24)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2.
What are the key properties of phenacyl N,N-diphenylcarbamodithioate?
phenacyl N,N-diphenylcarbamodithioate has a molecular weight of 363.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N,N-diphenylcarbamodithioate is sourced from PubChem (CID 86113717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).