[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea

C20H19N3O3S — CID 54679820

IUPAC[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea
SMILESCC(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S
InChIInChI=1S/C20H19N3O3S/c1-12(22-23-20(21)27)11-15(13-7-3-2-4-8-13)17-18(24)14-9-5-6-10-16(14)26-19(17)25/h2-10,15,24H,11H2,1H3,(H3,21,23,27)/t15-/m1/s1
InChIKeyFGQKVYNXBLFFDQ-OAHLLOKOSA-N
MW381.46 g/mol
LogP3.23
Rot. Bonds5

About [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea

[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea (PubChem CID 54679820) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea
PubChem CID54679820
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea
SMILESCC(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S
InChIInChI=1S/C20H19N3O3S/c1-12(22-23-20(21)27)11-15(13-7-3-2-4-8-13)17-18(24)14-9-5-6-10-16(14)26-19(17)25/h2-10,15,24H,11H2,1H3,(H3,21,23,27)/t15-/m1/s1
InChIKeyFGQKVYNXBLFFDQ-OAHLLOKOSA-N
XLogP3.23
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
CID 54682142
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one
CID 54720338
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
2-(dimethylamino)ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54678488
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053

Frequently Asked Questions

What is the IUPAC name of [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea?
The IUPAC name of [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea (CID 54679820) is [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea.
What is the SMILES notation for [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea?
The canonical SMILES for [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea is CC(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S.
What is the InChIKey of [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea?
The InChIKey is FGQKVYNXBLFFDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(22-23-20(21)27)11-15(13-7-3-2-4-8-13)17-18(24)14-9-5-6-10-16(14)26-19(17)25/h2-10,15,24H,11H2,1H3,(H3,21,23,27)/t15-/m1/s1.
What are the key properties of [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea?
[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea has a molecular weight of 381.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea is sourced from PubChem (CID 54679820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).