[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate

C24H21N3OS2 — CID 11270404

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
SMILESN#Cc1cccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C24H21N3OS2/c25-15-21-12-7-13-22(14-21)26-23(28)18-30-24(29)27(16-19-8-3-1-4-9-19)17-20-10-5-2-6-11-20/h1-14H,16-18H2,(H,26,28)
InChIKeyHOOFWCZPNQEDQT-UHFFFAOYSA-N
MW431.59 g/mol
LogP5.22
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate

[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate (PubChem CID 11270404) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
PubChem CID11270404
Molecular FormulaC24H21N3OS2
Molecular Weight431.59 g/mol
Exact Mass431.11
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
SMILESN#Cc1cccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C24H21N3OS2/c25-15-21-12-7-13-22(14-21)26-23(28)18-30-24(29)27(16-19-8-3-1-4-9-19)17-20-10-5-2-6-11-20/h1-14H,16-18H2,(H,26,28)
InChIKeyHOOFWCZPNQEDQT-UHFFFAOYSA-N
XLogP5.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate (CID 11270404) is [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate is N#Cc1cccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The InChIKey is HOOFWCZPNQEDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS2/c25-15-21-12-7-13-22(14-21)26-23(28)18-30-24(29)27(16-19-8-3-1-4-9-19)17-20-10-5-2-6-11-20/h1-14H,16-18H2,(H,26,28).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate has a molecular weight of 431.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate is sourced from PubChem (CID 11270404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).