3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide

C12H16ClNOS — CID 83933269

IUPAC3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide
SMILESCCOc1ccc(Cl)cc1CC(C)C(N)=S
InChIInChI=1S/C12H16ClNOS/c1-3-15-11-5-4-10(13)7-9(11)6-8(2)12(14)16/h4-5,7-8H,3,6H2,1-2H3,(H2,14,16)
InChIKeyFEFPXGMAZKTYHS-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.20
Rot. Bonds5

About 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide

3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide (PubChem CID 83933269) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide
PubChem CID83933269
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide
SMILESCCOc1ccc(Cl)cc1CC(C)C(N)=S
InChIInChI=1S/C12H16ClNOS/c1-3-15-11-5-4-10(13)7-9(11)6-8(2)12(14)16/h4-5,7-8H,3,6H2,1-2H3,(H2,14,16)
InChIKeyFEFPXGMAZKTYHS-UHFFFAOYSA-N
XLogP3.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.20
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

3-(2-ethoxy-5-methylphenyl)-2-methylpropanethioamide
CID 83933660
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropanethioamide
CID 83935239
3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
CID 83933217
2-[1-(5-chloro-2-ethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83933319
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
1-[5-chloro-2-(2-methylbutoxy)phenyl]propan-2-amine
CID 62105520
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
4-chloro-2-ethoxybenzamide
CID 126998915
1-(2-butan-2-yloxy-5-chlorophenyl)propan-2-amine
CID 60907849
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide?
The IUPAC name of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide (CID 83933269) is 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide?
The canonical SMILES for 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide is CCOc1ccc(Cl)cc1CC(C)C(N)=S.
What is the InChIKey of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide?
The InChIKey is FEFPXGMAZKTYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-3-15-11-5-4-10(13)7-9(11)6-8(2)12(14)16/h4-5,7-8H,3,6H2,1-2H3,(H2,14,16).
What are the key properties of 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide?
3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide has a molecular weight of 257.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethoxyphenyl)-2-methylpropanethioamide is sourced from PubChem (CID 83933269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).