N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide

C16H13BrCl2N2O2S — CID 17104901

IUPACN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl
InChIInChI=1S/C16H13BrCl2N2O2S/c1-2-23-14-6-3-9(7-12(14)19)15(22)21-16(24)20-13-5-4-10(17)8-11(13)18/h3-8H,2H2,1H3,(H2,20,21,22,24)
InChIKeyCJNPKKQNHJQNHS-UHFFFAOYSA-N
MW448.17 g/mol
LogP5.28
Rot. Bonds4

About N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide

N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide (PubChem CID 17104901) has the molecular formula C16H13BrCl2N2O2S and a molecular weight of 448.17 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
PubChem CID17104901
Molecular FormulaC16H13BrCl2N2O2S
Molecular Weight448.17 g/mol
Exact Mass445.93
IUPAC NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl
InChIInChI=1S/C16H13BrCl2N2O2S/c1-2-23-14-6-3-9(7-12(14)19)15(22)21-16(24)20-13-5-4-10(17)8-11(13)18/h3-8H,2H2,1H3,(H2,20,21,22,24)
InChIKeyCJNPKKQNHJQNHS-UHFFFAOYSA-N
XLogP5.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.17
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1016921
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
3-chloro-N-(3,5-dimethylphenyl)-4-ethoxybenzamide
CID 806791

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide (CID 17104901) is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The InChIKey is CJNPKKQNHJQNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2O2S/c1-2-23-14-6-3-9(7-12(14)19)15(22)21-16(24)20-13-5-4-10(17)8-11(13)18/h3-8H,2H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide has a molecular weight of 448.17 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide is sourced from PubChem (CID 17104901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).