(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate

C27H21N3O2S — CID 2833595

IUPAC(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C27H21N3O2S/c31-25-18-24(26(32)30(25)23-17-9-11-19-10-7-8-16-22(19)23)33-27(28-20-12-3-1-4-13-20)29-21-14-5-2-6-15-21/h1-17,24H,18H2,(H,28,29)
InChIKeyNXJWJCWKUJMRGK-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.00
Rot. Bonds4

About (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate

(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate (PubChem CID 2833595) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate
PubChem CID2833595
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate
SMILESO=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C27H21N3O2S/c31-25-18-24(26(32)30(25)23-17-9-11-19-10-7-8-16-22(19)23)33-27(28-20-12-3-1-4-13-20)29-21-14-5-2-6-15-21/h1-17,24H,18H2,(H,28,29)
InChIKeyNXJWJCWKUJMRGK-UHFFFAOYSA-N
XLogP6.00
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.00
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 (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate?
The IUPAC name of (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate (CID 2833595) is (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate?
The canonical SMILES for (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate is O=C1CC(S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate?
The InChIKey is NXJWJCWKUJMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-25-18-24(26(32)30(25)23-17-9-11-19-10-7-8-16-22(19)23)33-27(28-20-12-3-1-4-13-20)29-21-14-5-2-6-15-21/h1-17,24H,18H2,(H,28,29).
What are the key properties of (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate?
(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate has a molecular weight of 451.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl) N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 2833595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).