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

C32H21ClN2O6S — CID 118855503

IUPAC1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C32H21ClN2O6S/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)
InChIKeyBMPHCYPBKRRTFQ-UHFFFAOYSA-N
MW597.05 g/mol
LogP6.95
Rot. Bonds5

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

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea (PubChem CID 118855503) has the molecular formula C32H21ClN2O6S and a molecular weight of 597.05 g/mol. Its IUPAC name is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea
PubChem CID118855503
Molecular FormulaC32H21ClN2O6S
Molecular Weight597.05 g/mol
Exact Mass596.08
IUPAC Name1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C32H21ClN2O6S/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)
InChIKeyBMPHCYPBKRRTFQ-UHFFFAOYSA-N
XLogP6.95
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 118855512
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
CID 118855499
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
CID 102490093
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea (CID 118855503) is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea is O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is BMPHCYPBKRRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN2O6S/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-chlorophenyl)thiourea?
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 597.05 g/mol, XLogP of 6.95, 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-chlorophenyl)thiourea is sourced from PubChem (CID 118855503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).