[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea

C21H21N3O3S — CID 54682142

IUPAC[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
SMILESCCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S
InChIInChI=1S/C21H21N3O3S/c1-2-14(23-24-21(22)28)12-16(13-8-4-3-5-9-13)18-19(25)15-10-6-7-11-17(15)27-20(18)26/h3-11,16,25H,2,12H2,1H3,(H3,22,24,28)
InChIKeyFMJOCWUEOOUVPO-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.62
Rot. Bonds6

About [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea

[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea (PubChem CID 54682142) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
PubChem CID54682142
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
SMILESCCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S
InChIInChI=1S/C21H21N3O3S/c1-2-14(23-24-21(22)28)12-16(13-8-4-3-5-9-13)18-19(25)15-10-6-7-11-17(15)27-20(18)26/h3-11,16,25H,2,12H2,1H3,(H3,22,24,28)
InChIKeyFMJOCWUEOOUVPO-UHFFFAOYSA-N
XLogP3.62
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea?
The IUPAC name of [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea (CID 54682142) is [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea.
What is the SMILES notation for [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea?
The canonical SMILES for [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea is CCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S.
What is the InChIKey of [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea?
The InChIKey is FMJOCWUEOOUVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-14(23-24-21(22)28)12-16(13-8-4-3-5-9-13)18-19(25)15-10-6-7-11-17(15)27-20(18)26/h3-11,16,25H,2,12H2,1H3,(H3,22,24,28).
What are the key properties of [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea?
[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea has a molecular weight of 395.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea is sourced from PubChem (CID 54682142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).