3-(2,4,5-trimethylphenoxy)propanethioamide

C12H17NOS — CID 82154229

IUPAC3-(2,4,5-trimethylphenoxy)propanethioamide
SMILESCc1cc(C)c(OCCC(N)=S)cc1C
InChIInChI=1S/C12H17NOS/c1-8-6-10(3)11(7-9(8)2)14-5-4-12(13)15/h6-7H,4-5H2,1-3H3,(H2,13,15)
InChIKeyZRVRTSUJVXQODZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.67
Rot. Bonds4

About 3-(2,4,5-trimethylphenoxy)propanethioamide

3-(2,4,5-trimethylphenoxy)propanethioamide (PubChem CID 82154229) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2,4,5-trimethylphenoxy)propanethioamide.

Molecular Properties

Compound Name3-(2,4,5-trimethylphenoxy)propanethioamide
PubChem CID82154229
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(2,4,5-trimethylphenoxy)propanethioamide
SMILESCc1cc(C)c(OCCC(N)=S)cc1C
InChIInChI=1S/C12H17NOS/c1-8-6-10(3)11(7-9(8)2)14-5-4-12(13)15/h6-7H,4-5H2,1-3H3,(H2,13,15)
InChIKeyZRVRTSUJVXQODZ-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.67
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-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
CID 83940971
3-(2,3-dimethylphenoxy)propanethioamide
CID 7745565
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
2-[2-(2,4,5-trimethylphenoxy)ethylamino]guanidine
CID 95452675
3-(4-ethyl-2-methoxyphenoxy)propanethioamide
CID 107664967
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
3-(3-methylphenoxy)propanethioamide
CID 7745599
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966
N-hydroxy-7-(2,4,5-trimethylphenoxy)heptanamide
CID 39379617
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethylphenoxy)propanethioamide?
The IUPAC name of 3-(2,4,5-trimethylphenoxy)propanethioamide (CID 82154229) is 3-(2,4,5-trimethylphenoxy)propanethioamide.
What is the SMILES notation for 3-(2,4,5-trimethylphenoxy)propanethioamide?
The canonical SMILES for 3-(2,4,5-trimethylphenoxy)propanethioamide is Cc1cc(C)c(OCCC(N)=S)cc1C.
What is the InChIKey of 3-(2,4,5-trimethylphenoxy)propanethioamide?
The InChIKey is ZRVRTSUJVXQODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-6-10(3)11(7-9(8)2)14-5-4-12(13)15/h6-7H,4-5H2,1-3H3,(H2,13,15).
What are the key properties of 3-(2,4,5-trimethylphenoxy)propanethioamide?
3-(2,4,5-trimethylphenoxy)propanethioamide has a molecular weight of 223.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethylphenoxy)propanethioamide is sourced from PubChem (CID 82154229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).