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

C33H24N2O7S — CID 118855512

IUPAC1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C33H24N2O7S/c1-40-21-16-14-20(15-17-21)35-33(43)34-19-12-10-18(11-13-19)26(27-29(36)22-6-2-4-8-24(22)41-31(27)38)28-30(37)23-7-3-5-9-25(23)42-32(28)39/h2-17,26,36-37H,1H3,(H2,34,35,43)
InChIKeyMKCNPMHDIULUEF-UHFFFAOYSA-N
MW592.63 g/mol
LogP6.31
Rot. Bonds6

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

1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 118855512) has the molecular formula C33H24N2O7S and a molecular weight of 592.63 g/mol. Its IUPAC name is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
PubChem CID118855512
Molecular FormulaC33H24N2O7S
Molecular Weight592.63 g/mol
Exact Mass592.13
IUPAC Name1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C33H24N2O7S/c1-40-21-16-14-20(15-17-21)35-33(43)34-19-12-10-18(11-13-19)26(27-29(36)22-6-2-4-8-24(22)41-31(27)38)28-30(37)23-7-3-5-9-25(23)42-32(28)39/h2-17,26,36-37H,1H3,(H2,34,35,43)
InChIKeyMKCNPMHDIULUEF-UHFFFAOYSA-N
XLogP6.31
TPSA134.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-chlorophenyl)thiourea
CID 118855503
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
CID 118855499
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-(4-methoxyphenyl)methyl]-7-methylchromen-2-one
CID 54704455
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
CID 54713590

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea (CID 118855512) is 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1.
What is the InChIKey of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is MKCNPMHDIULUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O7S/c1-40-21-16-14-20(15-17-21)35-33(43)34-19-12-10-18(11-13-19)26(27-29(36)22-6-2-4-8-24(22)41-31(27)38)28-30(37)23-7-3-5-9-25(23)42-32(28)39/h2-17,26,36-37H,1H3,(H2,34,35,43).
What are the key properties of 1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea?
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 592.63 g/mol, XLogP of 6.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-methoxyphenyl)thiourea is sourced from PubChem (CID 118855512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).