2-(2,3,5,6-tetramethylphenyl)ethanethioamide

C12H17NS — CID 83969576

IUPAC2-(2,3,5,6-tetramethylphenyl)ethanethioamide
SMILESCc1cc(C)c(C)c(CC(N)=S)c1C
InChIInChI=1S/C12H17NS/c1-7-5-8(2)10(4)11(9(7)3)6-12(13)14/h5H,6H2,1-4H3,(H2,13,14)
InChIKeyZFJFHCKZNFBFPP-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.75
Rot. Bonds2

About 2-(2,3,5,6-tetramethylphenyl)ethanethioamide

2-(2,3,5,6-tetramethylphenyl)ethanethioamide (PubChem CID 83969576) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-(2,3,5,6-tetramethylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(2,3,5,6-tetramethylphenyl)ethanethioamide
PubChem CID83969576
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-(2,3,5,6-tetramethylphenyl)ethanethioamide
SMILESCc1cc(C)c(C)c(CC(N)=S)c1C
InChIInChI=1S/C12H17NS/c1-7-5-8(2)10(4)11(9(7)3)6-12(13)14/h5H,6H2,1-4H3,(H2,13,14)
InChIKeyZFJFHCKZNFBFPP-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-(2,3,5,6-tetramethylphenyl)ethanimidamide
CID 6287497
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
2-(4-amino-3,5-dimethylphenyl)ethanethioamide
CID 174722251
2-(2-ethyl-6-methylphenyl)ethanethioamide
CID 149269494
2-(2,4-dimethylphenyl)ethanethioamide
CID 82075040
[amino-[[3-[[amino(azaniumylidene)methyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]methylidene]azanium
CID 3808179
1,2,3,4,5-pentamethyl-6-[(2,3,5,6-tetramethylphenyl)methyl]benzene
CID 23533123
2-(3-bromo-4-methylphenyl)ethanethioamide
CID 130704971
2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468602
3-but-2-enyl-1,2,4,5-tetramethylbenzene
CID 173045793
4-(2,3,5,6-tetramethylphenyl)butan-1-amine
CID 65300958
ethane;1,2,3,4,5-pentamethyl-6-[(2,3,5,6-tetramethylphenyl)methyl]benzene
CID 91299568

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetramethylphenyl)ethanethioamide?
The IUPAC name of 2-(2,3,5,6-tetramethylphenyl)ethanethioamide (CID 83969576) is 2-(2,3,5,6-tetramethylphenyl)ethanethioamide.
What is the SMILES notation for 2-(2,3,5,6-tetramethylphenyl)ethanethioamide?
The canonical SMILES for 2-(2,3,5,6-tetramethylphenyl)ethanethioamide is Cc1cc(C)c(C)c(CC(N)=S)c1C.
What is the InChIKey of 2-(2,3,5,6-tetramethylphenyl)ethanethioamide?
The InChIKey is ZFJFHCKZNFBFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-7-5-8(2)10(4)11(9(7)3)6-12(13)14/h5H,6H2,1-4H3,(H2,13,14).
What are the key properties of 2-(2,3,5,6-tetramethylphenyl)ethanethioamide?
2-(2,3,5,6-tetramethylphenyl)ethanethioamide has a molecular weight of 207.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetramethylphenyl)ethanethioamide is sourced from PubChem (CID 83969576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).