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

C32H21BrN2O6S — CID 118855499

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

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (PubChem CID 118855499) has the molecular formula C32H21BrN2O6S and a molecular weight of 641.50 g/mol. Its IUPAC name is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
• PubChem CID: 118855499
• Molecular Formula: C32H21BrN2O6S
• Molecular Weight: 641.50 g/mol
• Exact Mass: 640.03
• IUPAC Name: 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
• SMILES: O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2cccc(Br)c2)cc1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C32H21BrN2O6S/c33-18-6-5-7-20(16-18)35-32(42)34-19-14-12-17(13-15-19)25(26-28(36)21-8-1-3-10-23(21)40-30(26)38)27-29(37)22-9-2-4-11-24(22)41-31(27)39/h1-16,25,36-37H,(H2,34,35,42)
• InChIKey: DAOFEZRSCIGLHQ-UHFFFAOYSA-N
• XLogP: 7.06
• 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	641.50
LogP ≤ 5	7.06
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-(3-bromophenyl)thiourea?

The IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea (CID 118855499) is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea.

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

The canonical SMILES for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea is O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2cccc(Br)c2)cc1)c1c(O)c2ccccc2oc1=O.

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

The InChIKey is DAOFEZRSCIGLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrN2O6S/c33-18-6-5-7-20(16-18)35-32(42)34-19-14-12-17(13-15-19)25(26-28(36)21-8-1-3-10-23(21)40-30(26)38)27-29(37)22-9-2-4-11-24(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-(3-bromophenyl)thiourea?

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea has a molecular weight of 641.50 g/mol, XLogP of 7.06, 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-(3-bromophenyl)thiourea is sourced from PubChem (CID 118855499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).