5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide

C12H16ClNO2S — CID 103488271

IUPAC5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide
SMILESCCOCC(C)Oc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C12H16ClNO2S/c1-3-15-7-8(2)16-11-5-4-9(13)6-10(11)12(14)17/h4-6,8H,3,7H2,1-2H3,(H2,14,17)
InChIKeyVVUOCUOSTBAXSK-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.78
Rot. Bonds6

About 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide

5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide (PubChem CID 103488271) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide
PubChem CID103488271
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Name5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide
SMILESCCOCC(C)Oc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C12H16ClNO2S/c1-3-15-7-8(2)16-11-5-4-9(13)6-10(11)12(14)17/h4-6,8H,3,7H2,1-2H3,(H2,14,17)
InChIKeyVVUOCUOSTBAXSK-UHFFFAOYSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-ethoxypropan-2-yloxy)pyridine-4-carbothioamide
CID 103488300
5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide
CID 102722204
5-chloro-N'-hydroxy-2-pentan-2-yloxybenzenecarboximidamide
CID 102982026
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
1-[2-(1-ethoxypropan-2-yloxy)-5-fluorophenyl]ethanone
CID 103488735
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
1-[4-(1-ethoxypropan-2-yloxy)-3-fluorophenyl]ethanone
CID 103488725
2-(2-carbamothioyl-5-chlorophenoxy)butanamide
CID 113277371
2-butan-2-yloxy-4-chlorobenzenecarboximidamide
CID 63094735

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide (CID 103488271) is 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide is CCOCC(C)Oc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide?
The InChIKey is VVUOCUOSTBAXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-3-15-7-8(2)16-11-5-4-9(13)6-10(11)12(14)17/h4-6,8H,3,7H2,1-2H3,(H2,14,17).
What are the key properties of 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide?
5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide has a molecular weight of 273.79 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-ethoxypropan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 103488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).