S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate

C17H14N2O2S — CID 15718519

IUPACS-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(C#N)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c1-19(2)17(21)22-15-9-8-12(11-18)10-14(15)16(20)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyLBXSXDCISPVTFC-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.56
Rot. Bonds3

About S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate

S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate (PubChem CID 15718519) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate
PubChem CID15718519
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameS-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(C#N)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H14N2O2S/c1-19(2)17(21)22-15-9-8-12(11-18)10-14(15)16(20)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyLBXSXDCISPVTFC-UHFFFAOYSA-N
XLogP3.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate 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 S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate (CID 15718519) is S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(C#N)cc1C(=O)c1ccccc1.
What is the InChIKey of S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate?
The InChIKey is LBXSXDCISPVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-19(2)17(21)22-15-9-8-12(11-18)10-14(15)16(20)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate?
S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate has a molecular weight of 310.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-benzoyl-4-cyanophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 15718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).