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

C21H16BrClN2O2S — CID 17115492

IUPACN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16BrClN2O2S/c22-16-9-10-19(18(23)12-16)24-21(28)25-20(26)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,24,25,26,28)
InChIKeyVHNBEQCOYXUCDR-UHFFFAOYSA-N
MW475.80 g/mol
LogP5.81
Rot. Bonds5

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

N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17115492) has the molecular formula C21H16BrClN2O2S and a molecular weight of 475.80 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17115492
Molecular FormulaC21H16BrClN2O2S
Molecular Weight475.80 g/mol
Exact Mass473.98
IUPAC NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16BrClN2O2S/c22-16-9-10-19(18(23)12-16)24-21(28)25-20(26)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,24,25,26,28)
InChIKeyVHNBEQCOYXUCDR-UHFFFAOYSA-N
XLogP5.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.80
LogP ≤ 55.81
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-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134570
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 17115492) is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is VHNBEQCOYXUCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O2S/c22-16-9-10-19(18(23)12-16)24-21(28)25-20(26)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,24,25,26,28).
What are the key properties of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 475.80 g/mol, XLogP of 5.81, 5 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-phenylmethoxybenzamide is sourced from PubChem (CID 17115492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).