3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione

C16H21NO2S2 — CID 139651105

IUPAC3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione
SMILESCOc1c(C)c(C)c(OC)c(Cn2c(C)csc2=S)c1C
InChIInChI=1S/C16H21NO2S2/c1-9-8-21-16(20)17(9)7-13-12(4)14(18-5)10(2)11(3)15(13)19-6/h8H,7H2,1-6H3
InChIKeyKNEGIVATJWMWRG-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.58
Rot. Bonds4

About 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione

3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione (PubChem CID 139651105) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione
PubChem CID139651105
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione
SMILESCOc1c(C)c(C)c(OC)c(Cn2c(C)csc2=S)c1C
InChIInChI=1S/C16H21NO2S2/c1-9-8-21-16(20)17(9)7-13-12(4)14(18-5)10(2)11(3)15(13)19-6/h8H,7H2,1-6H3
InChIKeyKNEGIVATJWMWRG-UHFFFAOYSA-N
XLogP4.58
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione?
The IUPAC name of 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione (CID 139651105) is 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione is COc1c(C)c(C)c(OC)c(Cn2c(C)csc2=S)c1C.
What is the InChIKey of 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione?
The InChIKey is KNEGIVATJWMWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-9-8-21-16(20)17(9)7-13-12(4)14(18-5)10(2)11(3)15(13)19-6/h8H,7H2,1-6H3.
What are the key properties of 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione?
3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione has a molecular weight of 323.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-4-methyl-1,3-thiazole-2-thione is sourced from PubChem (CID 139651105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).