N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide

C21H16ClFN2O2S — CID 1258743

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16ClFN2O2S/c22-18-12-16(9-10-19(18)23)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)
InChIKeyVFCNURAFYJRNDF-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.18
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 1258743) has the molecular formula C21H16ClFN2O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID1258743
Molecular FormulaC21H16ClFN2O2S
Molecular Weight414.89 g/mol
Exact Mass414.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16ClFN2O2S/c22-18-12-16(9-10-19(18)23)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)
InChIKeyVFCNURAFYJRNDF-UHFFFAOYSA-N
XLogP5.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.18
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-chloro-4-fluorophenyl)-3-phenylmethoxybenzamide
CID 1074686
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17317799
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 1258743) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is VFCNURAFYJRNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S/c22-18-12-16(9-10-19(18)23)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-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 414.89 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 1258743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).