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

C13H7Cl4NOS — CID 63519627

IUPAC2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NOS/c14-8-3-6(1-2-7(8)13(18)20)19-12-5-10(16)9(15)4-11(12)17/h1-5H,(H2,18,20)
InChIKeyOXIGJWNYLHTWMK-UHFFFAOYSA-N
MW367.08 g/mol
LogP5.73
Rot. Bonds3

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

2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide (PubChem CID 63519627) has the molecular formula C13H7Cl4NOS and a molecular weight of 367.08 g/mol. Its IUPAC name is 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
PubChem CID63519627
Molecular FormulaC13H7Cl4NOS
Molecular Weight367.08 g/mol
Exact Mass364.90
IUPAC Name2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NOS/c14-8-3-6(1-2-7(8)13(18)20)19-12-5-10(16)9(15)4-11(12)17/h1-5H,(H2,18,20)
InChIKeyOXIGJWNYLHTWMK-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

2-chloro-N'-hydroxy-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 76997706
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 63518585
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine
CID 106748304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide (CID 63519627) is 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The InChIKey is OXIGJWNYLHTWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NOS/c14-8-3-6(1-2-7(8)13(18)20)19-12-5-10(16)9(15)4-11(12)17/h1-5H,(H2,18,20).
What are the key properties of 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
2-chloro-4-(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 2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 63519627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).