(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate

C15H19N3O2S — CID 2833588

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C15H19N3O2S/c1-3-16-15(17-4-2)21-12-10-13(19)18(14(12)20)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17)
InChIKeyDKBZJNNWRKMSPV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.04
Rot. Bonds4

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate (PubChem CID 2833588) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
PubChem CID2833588
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C15H19N3O2S/c1-3-16-15(17-4-2)21-12-10-13(19)18(14(12)20)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17)
InChIKeyDKBZJNNWRKMSPV-UHFFFAOYSA-N
XLogP2.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate (CID 2833588) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
The InChIKey is DKBZJNNWRKMSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-16-15(17-4-2)21-12-10-13(19)18(14(12)20)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,17).
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate has a molecular weight of 305.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 2833588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).