S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate

C13H8Cl3NO2S — CID 4200802

IUPACS-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)Sc1ccc(O)cc1
InChIInChI=1S/C13H8Cl3NO2S/c14-9-5-11(16)12(6-10(9)15)17-13(19)20-8-3-1-7(18)2-4-8/h1-6,18H,(H,17,19)
InChIKeyYIQAZPBZIUAFRU-UHFFFAOYSA-N
MW348.64 g/mol
LogP5.68
Rot. Bonds2

About S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate

S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate (PubChem CID 4200802) has the molecular formula C13H8Cl3NO2S and a molecular weight of 348.64 g/mol. Its IUPAC name is S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate.

Molecular Properties

Compound NameS-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate
PubChem CID4200802
Molecular FormulaC13H8Cl3NO2S
Molecular Weight348.64 g/mol
Exact Mass346.93
IUPAC NameS-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)Sc1ccc(O)cc1
InChIInChI=1S/C13H8Cl3NO2S/c14-9-5-11(16)12(6-10(9)15)17-13(19)20-8-3-1-7(18)2-4-8/h1-6,18H,(H,17,19)
InChIKeyYIQAZPBZIUAFRU-UHFFFAOYSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 28534866
2-chloro-5-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 106501235
N-(2,4,5-trichlorophenyl)carbamoyl fluoride
CID 88834556
2-(4-aminophenyl)sulfanyl-N-(2,4,5-trichlorophenyl)acetamide
CID 43298970
N-(4-bromo-2-chlorophenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47263024
2-(3-hydroxyphenyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 61399936
4-[(2,4,5-trichloroanilino)methyl]phenol
CID 28536282
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2113740
N-(2-chloro-4-hydroxyphenyl)acetamide
CID 14590937
(2R)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 41038243
N-(2,4,5-trichlorophenyl)pyridine-4-carboxamide
CID 4098506
3,5-dichloro-N-(2,4,5-trichlorophenyl)benzamide
CID 17133480

Frequently Asked Questions

What is the IUPAC name of S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate?
The IUPAC name of S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate (CID 4200802) is S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate.
What is the SMILES notation for S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate?
The canonical SMILES for S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate is O=C(Nc1cc(Cl)c(Cl)cc1Cl)Sc1ccc(O)cc1.
What is the InChIKey of S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate?
The InChIKey is YIQAZPBZIUAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO2S/c14-9-5-11(16)12(6-10(9)15)17-13(19)20-8-3-1-7(18)2-4-8/h1-6,18H,(H,17,19).
What are the key properties of S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate?
S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate has a molecular weight of 348.64 g/mol, XLogP of 5.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hydroxyphenyl) N-(2,4,5-trichlorophenyl)carbamothioate is sourced from PubChem (CID 4200802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).