2-(4-methylphenyl)ethanethioamide

C9H11NS — CID 2806791

IUPAC2-(4-methylphenyl)ethanethioamide
SMILESCc1ccc(CC(N)=S)cc1
InChIInChI=1S/C9H11NS/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKeyNDIXABMZJKQGHJ-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.82
Rot. Bonds2

About 2-(4-methylphenyl)ethanethioamide

2-(4-methylphenyl)ethanethioamide (PubChem CID 2806791) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-methylphenyl)ethanethioamide
PubChem CID2806791
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-(4-methylphenyl)ethanethioamide
SMILESCc1ccc(CC(N)=S)cc1
InChIInChI=1S/C9H11NS/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKeyNDIXABMZJKQGHJ-UHFFFAOYSA-N
XLogP1.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phentermine
CID 4771
Phentermine Hydrochloride
CID 70969
Thiobenzamide
CID 683563
1-(4-Methylphenyl)propane-2-amine
CID 199116
p-Methylphenethylamine
CID 76751
4-Ethylbenzenecarbothioamide
CID 2525970
4-(Propan-2-yl)benzene-1-carbothioamide
CID 2078831
4-Ethylphenethylamine
CID 144047
2-Phenylethanethioamide
CID 731368
3-Methylbenzenecarbothioamide
CID 736826
4-Methylbenzenecarbothioamide
CID 737209
Phenylthioacetohydroximic acid
CID 3295299

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)ethanethioamide?
The IUPAC name of 2-(4-methylphenyl)ethanethioamide (CID 2806791) is 2-(4-methylphenyl)ethanethioamide.
What is the SMILES notation for 2-(4-methylphenyl)ethanethioamide?
The canonical SMILES for 2-(4-methylphenyl)ethanethioamide is Cc1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-(4-methylphenyl)ethanethioamide?
The InChIKey is NDIXABMZJKQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11).
What are the key properties of 2-(4-methylphenyl)ethanethioamide?
2-(4-methylphenyl)ethanethioamide has a molecular weight of 165.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)ethanethioamide is sourced from PubChem (CID 2806791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).