1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea

C32H21FN2O6S — CID 118855505

About 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea (PubChem CID 118855505) has the molecular formula C32H21FN2O6S and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
• PubChem CID: 118855505
• Molecular Formula: C32H21FN2O6S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.11
• IUPAC Name: 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
• SMILES: O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc(F)cc2)cc1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C32H21FN2O6S/c33-18-11-15-20(16-12-18)35-32(42)34-19-13-9-17(10-14-19)25(26-28(36)21-5-1-3-7-23(21)40-30(26)38)27-29(37)22-6-2-4-8-24(22)41-31(27)39/h1-16,25,36-37H,(H2,34,35,42)
• InChIKey: AQRXCKYPGWIGLE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 124.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea?

The IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea (CID 118855505) is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea.

What is the SMILES notation for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea?

The canonical SMILES for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea is O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc(F)cc2)cc1)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea?

The InChIKey is AQRXCKYPGWIGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN2O6S/c33-18-11-15-20(16-12-18)35-32(42)34-19-13-9-17(10-14-19)25(26-28(36)21-5-1-3-7-23(21)40-30(26)38)27-29(37)22-6-2-4-8-24(22)41-31(27)39/h1-16,25,36-37H,(H2,34,35,42).

What are the key properties of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea?

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 580.59 g/mol, XLogP of 6.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 118855505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).