[3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate

C15H20FN3O2S2 — CID 2282533

IUPAC[3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCC(=O)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H20FN3O2S2/c1-3-19(4-2)15(22)23-10-9-13(20)18-14(21)17-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyXMOLJUDYZSKWHR-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.22
Rot. Bonds6

About [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate

[3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate (PubChem CID 2282533) has the molecular formula C15H20FN3O2S2 and a molecular weight of 357.48 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate
PubChem CID2282533
Molecular FormulaC15H20FN3O2S2
Molecular Weight357.48 g/mol
Exact Mass357.10
IUPAC Name[3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCC(=O)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H20FN3O2S2/c1-3-19(4-2)15(22)23-10-9-13(20)18-14(21)17-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyXMOLJUDYZSKWHR-UHFFFAOYSA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate 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 [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate (CID 2282533) is [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCC(=O)NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate?
The InChIKey is XMOLJUDYZSKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S2/c1-3-19(4-2)15(22)23-10-9-13(20)18-14(21)17-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,20,21).
What are the key properties of [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate?
[3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate has a molecular weight of 357.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)carbamoylamino]-3-oxopropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2282533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).