iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol

C24H20FeN4O3S — CID 11237309

About iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol

iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol (PubChem CID 11237309) has the molecular formula C24H20FeN4O3S and a molecular weight of 500.36 g/mol. Its IUPAC name is iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol.

Molecular Properties

• Compound Name: iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol
• PubChem CID: 11237309
• Molecular Formula: C24H20FeN4O3S
• Molecular Weight: 500.36 g/mol
• Exact Mass: 500.06
• IUPAC Name: iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol
• SMILES: O=C1C=CC=C/C1=C/NNC(=S)N/C=C1/C=CC=CC1=O.Oc1cccc2cccnc12.[Fe]
• InChI: InChI=1S/C15H13N3O2S.C9H7NO.Fe/c19-13-7-3-1-5-11(13)9-16-15(21)18-17-10-12-6-2-4-8-14(12)20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-10,17H,(H2,16,18,21);1-6,11H;/b11-9-,12-10-
• InChIKey: JTAADDBTUOVOPU-OPIPZQGHSA-N
• XLogP: 3.05
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol?

The IUPAC name of iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol (CID 11237309) is iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol.

What is the SMILES notation for iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol?

The canonical SMILES for iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol is O=C1C=CC=C/C1=C/NNC(=S)N/C=C1/C=CC=CC1=O.Oc1cccc2cccnc12.[Fe].

What is the InChIKey of iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol?

The InChIKey is JTAADDBTUOVOPU-OPIPZQGHSA-N. The full InChI is InChI=1S/C15H13N3O2S.C9H7NO.Fe/c19-13-7-3-1-5-11(13)9-16-15(21)18-17-10-12-6-2-4-8-14(12)20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-10,17H,(H2,16,18,21);1-6,11H;/b11-9-,12-10-;;.

What are the key properties of iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol?

iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol has a molecular weight of 500.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iron;1-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea;quinolin-8-ol is sourced from PubChem (CID 11237309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).