2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid

C16H11Cl4NO2S — CID 88887430

IUPAC2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid
SMILESCc1ccc(N(C)C(=S)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1
InChIInChI=1S/C16H11Cl4NO2S/c1-7-3-5-8(6-4-7)21(2)15(24)9-10(16(22)23)12(18)14(20)13(19)11(9)17/h3-6H,1-2H3,(H,22,23)
InChIKeyATUGBEMJBWBMTE-UHFFFAOYSA-N
MW423.15 g/mol
LogP6.12
Rot. Bonds3

About 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid

2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid (PubChem CID 88887430) has the molecular formula C16H11Cl4NO2S and a molecular weight of 423.15 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid
PubChem CID88887430
Molecular FormulaC16H11Cl4NO2S
Molecular Weight423.15 g/mol
Exact Mass420.93
IUPAC Name2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid
SMILESCc1ccc(N(C)C(=S)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1
InChIInChI=1S/C16H11Cl4NO2S/c1-7-3-5-8(6-4-7)21(2)15(24)9-10(16(22)23)12(18)14(20)13(19)11(9)17/h3-6H,1-2H3,(H,22,23)
InChIKeyATUGBEMJBWBMTE-UHFFFAOYSA-N
XLogP6.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.15
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid (CID 88887430) is 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid is Cc1ccc(N(C)C(=S)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid?
The InChIKey is ATUGBEMJBWBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4NO2S/c1-7-3-5-8(6-4-7)21(2)15(24)9-10(16(22)23)12(18)14(20)13(19)11(9)17/h3-6H,1-2H3,(H,22,23).
What are the key properties of 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid?
2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid has a molecular weight of 423.15 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[methyl-(4-methylphenyl)carbamothioyl]benzoic acid is sourced from PubChem (CID 88887430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).