2-(4-methylphenoxy)ethanethioamide

C9H11NOS — CID 7745454

IUPAC2-(4-methylphenoxy)ethanethioamide
SMILESCc1ccc(OCC(N)=S)cc1
InChIInChI=1S/C9H11NOS/c1-7-2-4-8(5-3-7)11-6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
InChIKeyNNRKWGZSPJSESU-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.66
Rot. Bonds3

About 2-(4-methylphenoxy)ethanethioamide

2-(4-methylphenoxy)ethanethioamide (PubChem CID 7745454) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethanethioamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethanethioamide
PubChem CID7745454
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2-(4-methylphenoxy)ethanethioamide
SMILESCc1ccc(OCC(N)=S)cc1
InChIInChI=1S/C9H11NOS/c1-7-2-4-8(5-3-7)11-6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
InChIKeyNNRKWGZSPJSESU-UHFFFAOYSA-N
XLogP1.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylphenoxy)ethanethioamide
CID 7745462
[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 11020991
2-[4-(2-methoxyethyl)phenoxy]ethanethioamide
CID 43352082
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
lithium 2-(4-methylphenoxy)acetate
CID 19205665
1-(2,3-dichloroprop-2-enoxy)-4-methylbenzene
CID 572020
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
CID 170598336
3-(4-methylphenoxy)pentanethioamide
CID 43368539

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethanethioamide?
The IUPAC name of 2-(4-methylphenoxy)ethanethioamide (CID 7745454) is 2-(4-methylphenoxy)ethanethioamide.
What is the SMILES notation for 2-(4-methylphenoxy)ethanethioamide?
The canonical SMILES for 2-(4-methylphenoxy)ethanethioamide is Cc1ccc(OCC(N)=S)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethanethioamide?
The InChIKey is NNRKWGZSPJSESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-2-4-8(5-3-7)11-6-9(10)12/h2-5H,6H2,1H3,(H2,10,12).
What are the key properties of 2-(4-methylphenoxy)ethanethioamide?
2-(4-methylphenoxy)ethanethioamide has a molecular weight of 181.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethanethioamide is sourced from PubChem (CID 7745454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).