(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate

C16H14N4O3S — CID 25250908

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate
SMILESN/C(=N\N=C\c1ccco1)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H14N4O3S/c17-16(19-18-10-12-7-4-8-23-12)24-13-9-14(21)20(15(13)22)11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H2,17,19)/b18-10+
InChIKeyAWANKLNKBFFQQV-VCHYOVAHSA-N
MW342.38 g/mol
LogP1.99
Rot. Bonds4

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate (PubChem CID 25250908) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate
PubChem CID25250908
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate
SMILESN/C(=N\N=C\c1ccco1)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H14N4O3S/c17-16(19-18-10-12-7-4-8-23-12)24-13-9-14(21)20(15(13)22)11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H2,17,19)/b18-10+
InChIKeyAWANKLNKBFFQQV-VCHYOVAHSA-N
XLogP1.99
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate (CID 25250908) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate is N/C(=N\N=C\c1ccco1)SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate?
The InChIKey is AWANKLNKBFFQQV-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-16(19-18-10-12-7-4-8-23-12)24-13-9-14(21)20(15(13)22)11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H2,17,19)/b18-10+.
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate has a molecular weight of 342.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate is sourced from PubChem (CID 25250908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).