2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide

C15H13Cl2NOS — CID 63518433

IUPAC2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
SMILESCCc1cc(Oc2ccc(C(N)=S)c(Cl)c2)ccc1Cl
InChIInChI=1S/C15H13Cl2NOS/c1-2-9-7-10(4-6-13(9)16)19-11-3-5-12(15(18)20)14(17)8-11/h3-8H,2H2,1H3,(H2,18,20)
InChIKeyAGIHWLAKFRXXLK-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.98
Rot. Bonds4

About 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide

2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide (PubChem CID 63518433) has the molecular formula C15H13Cl2NOS and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
PubChem CID63518433
Molecular FormulaC15H13Cl2NOS
Molecular Weight326.25 g/mol
Exact Mass325.01
IUPAC Name2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
SMILESCCc1cc(Oc2ccc(C(N)=S)c(Cl)c2)ccc1Cl
InChIInChI=1S/C15H13Cl2NOS/c1-2-9-7-10(4-6-13(9)16)19-11-3-5-12(15(18)20)14(17)8-11/h3-8H,2H2,1H3,(H2,18,20)
InChIKeyAGIHWLAKFRXXLK-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.98
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-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 104501025
4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81286204
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide
CID 63986771
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
3-(4-chloro-3-ethylphenoxy)aniline
CID 11021230
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
4-(4-chloro-3-ethylphenoxy)butanethioamide
CID 43247736

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide (CID 63518433) is 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide is CCc1cc(Oc2ccc(C(N)=S)c(Cl)c2)ccc1Cl.
What is the InChIKey of 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
The InChIKey is AGIHWLAKFRXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NOS/c1-2-9-7-10(4-6-13(9)16)19-11-3-5-12(15(18)20)14(17)8-11/h3-8H,2H2,1H3,(H2,18,20).
What are the key properties of 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide?
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide has a molecular weight of 326.25 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63518433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).