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

C16H16N2O3S — CID 135441860

IUPAC1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea
SMILESCc1cc(O)c(C=NC(=S)Nc2cccc(C)c2C)c(=O)o1
InChIInChI=1S/C16H16N2O3S/c1-9-5-4-6-13(11(9)3)18-16(22)17-8-12-14(19)7-10(2)21-15(12)20/h4-8,19H,1-3H3,(H,18,22)
InChIKeyRQNOGZQGPQPHKS-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.09
Rot. Bonds2

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

1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea (PubChem CID 135441860) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea
PubChem CID135441860
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea
SMILESCc1cc(O)c(C=NC(=S)Nc2cccc(C)c2C)c(=O)o1
InChIInChI=1S/C16H16N2O3S/c1-9-5-4-6-13(11(9)3)18-16(22)17-8-12-14(19)7-10(2)21-15(12)20/h4-8,19H,1-3H3,(H,18,22)
InChIKeyRQNOGZQGPQPHKS-UHFFFAOYSA-N
XLogP3.09
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-hydroxy-6-methyl-3-[(4-propan-2-ylphenyl)iminomethyl]pyran-2-one
CID 135420867
2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)-2-sulfanylideneacetamide
CID 3596672
1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
CID 136689254
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 135745573
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
7-bromo-N-(2,3-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 38885789
N-(2,3-dimethylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 5307726
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
N-(2,3-dimethylphenyl)-5-ethyl-2-hydroxybenzamide
CID 13325046
N-(2,3-dimethylphenyl)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40888863

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea (CID 135441860) is 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea is Cc1cc(O)c(C=NC(=S)Nc2cccc(C)c2C)c(=O)o1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea?
The InChIKey is RQNOGZQGPQPHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-5-4-6-13(11(9)3)18-16(22)17-8-12-14(19)7-10(2)21-15(12)20/h4-8,19H,1-3H3,(H,18,22).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea?
1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea has a molecular weight of 316.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea is sourced from PubChem (CID 135441860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).