5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide

C13H7Cl4NOS — CID 63519450

IUPAC5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NOS/c14-6-1-2-11(7(3-6)13(18)20)19-12-5-9(16)8(15)4-10(12)17/h1-5H,(H2,18,20)
InChIKeyFRIVCJQAOLONAD-UHFFFAOYSA-N
MW367.08 g/mol
LogP5.73
Rot. Bonds3

About 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide

5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide (PubChem CID 63519450) has the molecular formula C13H7Cl4NOS and a molecular weight of 367.08 g/mol. Its IUPAC name is 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
PubChem CID63519450
Molecular FormulaC13H7Cl4NOS
Molecular Weight367.08 g/mol
Exact Mass364.90
IUPAC Name5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NOS/c14-6-1-2-11(7(3-6)13(18)20)19-12-5-9(16)8(15)4-10(12)17/h1-5H,(H2,18,20)
InChIKeyFRIVCJQAOLONAD-UHFFFAOYSA-N
XLogP5.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.08
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62492869
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 63517915
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
5-chloro-2-(2-chloro-4-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 76953392

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide (CID 63519450) is 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The InChIKey is FRIVCJQAOLONAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NOS/c14-6-1-2-11(7(3-6)13(18)20)19-12-5-9(16)8(15)4-10(12)17/h1-5H,(H2,18,20).
What are the key properties of 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide has a molecular weight of 367.08 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 63519450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).