2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide

C10H9ClF3NO2S — CID 102724364

IUPAC2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOC(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO2S/c11-8-5-6(1-2-7(8)9(15)18)16-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyAFJCYHPTMAZDER-UHFFFAOYSA-N
MW299.70 g/mol
LogP2.89
Rot. Bonds5

About 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide

2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide (PubChem CID 102724364) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
PubChem CID102724364
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Name2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOC(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO2S/c11-8-5-6(1-2-7(8)9(15)18)16-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyAFJCYHPTMAZDER-UHFFFAOYSA-N
XLogP2.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide
CID 102724280
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 62948313
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320848
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide (CID 102724364) is 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCOC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
The InChIKey is AFJCYHPTMAZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c11-8-5-6(1-2-7(8)9(15)18)16-3-4-17-10(12,13)14/h1-2,5H,3-4H2,(H2,15,18).
What are the key properties of 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide?
2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide has a molecular weight of 299.70 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 102724364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).