1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea

C26H23N3O4S — CID 2206819

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)ccc12
InChIInChI=1S/C26H23N3O4S/c1-16-14-24(30)33-23-15-20(10-13-22(16)23)27-26(34)29-28-25(31)17(2)32-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-15,17H,1-2H3,(H,28,31)(H2,27,29,34)/t17-/m1/s1
InChIKeyXARPKUBYGJQIFI-QGZVFWFLSA-N
MW473.55 g/mol
LogP4.55
Rot. Bonds5

About 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea

1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea (PubChem CID 2206819) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
PubChem CID2206819
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)ccc12
InChIInChI=1S/C26H23N3O4S/c1-16-14-24(30)33-23-15-20(10-13-22(16)23)27-26(34)29-28-25(31)17(2)32-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-15,17H,1-2H3,(H,28,31)(H2,27,29,34)/t17-/m1/s1
InChIKeyXARPKUBYGJQIFI-QGZVFWFLSA-N
XLogP4.55
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955514
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
1-(3,4-dimethoxyphenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238488
1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238479
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1177917
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191790
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 19191726

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea (CID 2206819) is 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea is Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
The InChIKey is XARPKUBYGJQIFI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-16-14-24(30)33-23-15-20(10-13-22(16)23)27-26(34)29-28-25(31)17(2)32-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-15,17H,1-2H3,(H,28,31)(H2,27,29,34)/t17-/m1/s1.
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea has a molecular weight of 473.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 2206819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).