3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione

C12H13NO3S2 — CID 91113962

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCOc1ccc(Cn2c(O)csc2=S)cc1OC
InChIInChI=1S/C12H13NO3S2/c1-15-9-4-3-8(5-10(9)16-2)6-13-11(14)7-18-12(13)17/h3-5,7,14H,6H2,1-2H3
InChIKeyAASXKGSXCBXIBD-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.05
Rot. Bonds4

About 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione

3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 91113962) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID91113962
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCOc1ccc(Cn2c(O)csc2=S)cc1OC
InChIInChI=1S/C12H13NO3S2/c1-15-9-4-3-8(5-10(9)16-2)6-13-11(14)7-18-12(13)17/h3-5,7,14H,6H2,1-2H3
InChIKeyAASXKGSXCBXIBD-UHFFFAOYSA-N
XLogP3.05
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-(2-methoxy-5-methylphenyl)-1,3-thiazole-2-thione
CID 130209668
3-(2,2-dimethoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
CID 54268573
3-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 107104033
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
N-cyclohexyl-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 90762207
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375
3-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-1,5-dimethylpyrimidine-2,4-dione
CID 118467517
2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone
CID 79693880
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione (CID 91113962) is 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione is COc1ccc(Cn2c(O)csc2=S)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is AASXKGSXCBXIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-15-9-4-3-8(5-10(9)16-2)6-13-11(14)7-18-12(13)17/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione?
3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 283.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 91113962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).