1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea

C19H24N2O3S — CID 135537209

IUPAC1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea
SMILESCCCCCCCCNC(=S)N=Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H24N2O3S/c1-2-3-4-5-6-9-12-20-19(25)21-13-15-17(22)14-10-7-8-11-16(14)24-18(15)23/h7-8,10-11,13,22H,2-6,9,12H2,1H3,(H,20,25)
InChIKeyPSDGCDZXUQSNQJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.15
Rot. Bonds8

About 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea

1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea (PubChem CID 135537209) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea.

Molecular Properties

Compound Name1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea
PubChem CID135537209
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea
SMILESCCCCCCCCNC(=S)N=Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H24N2O3S/c1-2-3-4-5-6-9-12-20-19(25)21-13-15-17(22)14-10-7-8-11-16(14)24-18(15)23/h7-8,10-11,13,22H,2-6,9,12H2,1H3,(H,20,25)
InChIKeyPSDGCDZXUQSNQJ-UHFFFAOYSA-N
XLogP4.15
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
CID 135409083
tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
CID 135547746
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
N-(6-benzamidohexyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54706041
3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
4-hydroxy-3-[2-(1H-indol-3-yl)ethyliminomethyl]chromen-2-one
CID 135638614

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea?
The IUPAC name of 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea (CID 135537209) is 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea.
What is the SMILES notation for 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea?
The canonical SMILES for 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea is CCCCCCCCNC(=S)N=Cc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea?
The InChIKey is PSDGCDZXUQSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-2-3-4-5-6-9-12-20-19(25)21-13-15-17(22)14-10-7-8-11-16(14)24-18(15)23/h7-8,10-11,13,22H,2-6,9,12H2,1H3,(H,20,25).
What are the key properties of 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea?
1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea has a molecular weight of 360.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea is sourced from PubChem (CID 135537209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).