5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione

C29H19BrN2O3S2 — CID 20525276

IUPAC5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=C(c2ccccc2)c2ccc(Br)cc2)C(=O)N(Sc2ccccc2)C(=O)N1Sc1ccccc1
InChIInChI=1S/C29H19BrN2O3S2/c30-22-18-16-21(17-19-22)25(20-10-4-1-5-11-20)26-27(33)31(36-23-12-6-2-7-13-23)29(35)32(28(26)34)37-24-14-8-3-9-15-24/h1-19H
InChIKeyXHBLVENEJLWWKB-UHFFFAOYSA-N
MW587.52 g/mol
LogP7.46
Rot. Bonds6

About 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione

5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione (PubChem CID 20525276) has the molecular formula C29H19BrN2O3S2 and a molecular weight of 587.52 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione
PubChem CID20525276
Molecular FormulaC29H19BrN2O3S2
Molecular Weight587.52 g/mol
Exact Mass586.00
IUPAC Name5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=C(c2ccccc2)c2ccc(Br)cc2)C(=O)N(Sc2ccccc2)C(=O)N1Sc1ccccc1
InChIInChI=1S/C29H19BrN2O3S2/c30-22-18-16-21(17-19-22)25(20-10-4-1-5-11-20)26-27(33)31(36-23-12-6-2-7-13-23)29(35)32(28(26)34)37-24-14-8-3-9-15-24/h1-19H
InChIKeyXHBLVENEJLWWKB-UHFFFAOYSA-N
XLogP7.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione (CID 20525276) is 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione is O=C1C(=C(c2ccccc2)c2ccc(Br)cc2)C(=O)N(Sc2ccccc2)C(=O)N1Sc1ccccc1.
What is the InChIKey of 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XHBLVENEJLWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrN2O3S2/c30-22-18-16-21(17-19-22)25(20-10-4-1-5-11-20)26-27(33)31(36-23-12-6-2-7-13-23)29(35)32(28(26)34)37-24-14-8-3-9-15-24/h1-19H.
What are the key properties of 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione?
5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 587.52 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 20525276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).