1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea

C15H14N2O4S — CID 135547722

IUPAC1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N=Cc1c(O)cc(C)oc1=O
InChIInChI=1S/C15H14N2O4S/c1-9-7-12(18)10(14(19)21-9)8-16-15(22)17-11-5-3-4-6-13(11)20-2/h3-8,18H,1-2H3,(H,17,22)
InChIKeyAFBMSTZGOAVNCM-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.48
Rot. Bonds3

About 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea

1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea (PubChem CID 135547722) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea
PubChem CID135547722
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N=Cc1c(O)cc(C)oc1=O
InChIInChI=1S/C15H14N2O4S/c1-9-7-12(18)10(14(19)21-9)8-16-15(22)17-11-5-3-4-6-13(11)20-2/h3-8,18H,1-2H3,(H,17,22)
InChIKeyAFBMSTZGOAVNCM-UHFFFAOYSA-N
XLogP2.48
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea
CID 135441860
4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-6-methylpyran-2-one
CID 135496555
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
3-hydroxy-4-methoxy-N-(2-methoxyphenyl)benzamide
CID 79600198
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 135625822
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
N-[(2,5-dimethylfuran-3-yl)methyl]-N'-(2-methoxyphenyl)oxamide
CID 90536251
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea (CID 135547722) is 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N=Cc1c(O)cc(C)oc1=O.
What is the InChIKey of 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea?
The InChIKey is AFBMSTZGOAVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-9-7-12(18)10(14(19)21-9)8-16-15(22)17-11-5-3-4-6-13(11)20-2/h3-8,18H,1-2H3,(H,17,22).
What are the key properties of 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea?
1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea has a molecular weight of 318.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 135547722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).