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

C15H14ClNOS — CID 55152064

IUPAC2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
SMILESCCc1ccc(Oc2ccc(C(N)=S)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClNOS/c1-2-10-3-5-11(6-4-10)18-12-7-8-13(15(17)19)14(16)9-12/h3-9H,2H2,1H3,(H2,17,19)
InChIKeyQYFIQVXSSGXSLT-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.33
Rot. Bonds4

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

2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide (PubChem CID 55152064) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
PubChem CID55152064
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
SMILESCCc1ccc(Oc2ccc(C(N)=S)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClNOS/c1-2-10-3-5-11(6-4-10)18-12-7-8-13(15(17)19)14(16)9-12/h3-9H,2H2,1H3,(H2,17,19)
InChIKeyQYFIQVXSSGXSLT-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.33
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-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
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
2-chloro-4-(4-ethylphenoxy)benzaldehyde
CID 114064170
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
4-(4-ethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277675
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide (CID 55152064) is 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide is CCc1ccc(Oc2ccc(C(N)=S)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide?
The InChIKey is QYFIQVXSSGXSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-2-10-3-5-11(6-4-10)18-12-7-8-13(15(17)19)14(16)9-12/h3-9H,2H2,1H3,(H2,17,19).
What are the key properties of 2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide?
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide has a molecular weight of 291.80 g/mol, XLogP of 4.33, 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-ethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 55152064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).