2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide

C14H18ClNOS — CID 65495785

IUPAC2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
SMILESCc1cc(OCC2(CC(N)=S)CC2)cc(C)c1Cl
InChIInChI=1S/C14H18ClNOS/c1-9-5-11(6-10(2)13(9)15)17-8-14(3-4-14)7-12(16)18/h5-6H,3-4,7-8H2,1-2H3,(H2,16,18)
InChIKeyXZDKUWXLLGOSQW-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.79
Rot. Bonds5

About 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide

2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide (PubChem CID 65495785) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
PubChem CID65495785
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
SMILESCc1cc(OCC2(CC(N)=S)CC2)cc(C)c1Cl
InChIInChI=1S/C14H18ClNOS/c1-9-5-11(6-10(2)13(9)15)17-8-14(3-4-14)7-12(16)18/h5-6H,3-4,7-8H2,1-2H3,(H2,16,18)
InChIKeyXZDKUWXLLGOSQW-UHFFFAOYSA-N
XLogP3.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.79
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-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 107724638
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 107283905
2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
CID 65495363
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498548
2-[1-[(2-propan-2-ylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498111
2-[1-[(2-bromophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495996
2-[1-(2-phenoxyethoxymethyl)cyclopropyl]ethanethioamide
CID 65496626
2-[1-(naphthalen-1-yloxymethyl)cyclopropyl]ethanethioamide
CID 65497678
2-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498532
2-[1-[(4-ethoxyphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071327
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
CID 155991435

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide (CID 65495785) is 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide is Cc1cc(OCC2(CC(N)=S)CC2)cc(C)c1Cl.
What is the InChIKey of 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide?
The InChIKey is XZDKUWXLLGOSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-9-5-11(6-10(2)13(9)15)17-8-14(3-4-14)7-12(16)18/h5-6H,3-4,7-8H2,1-2H3,(H2,16,18).
What are the key properties of 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide?
2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide has a molecular weight of 283.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65495785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).