N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

C22H18Cl2N2O2S — CID 4956935

IUPACN-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H18Cl2N2O2S/c23-17-8-11-19(24)20(14-17)25-22(29)26-21(27)16-6-9-18(10-7-16)28-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,25,26,27,29)
InChIKeyNDKPQHJEVVTSTO-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.74
Rot. Bonds6

About N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956935) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4956935
Molecular FormulaC22H18Cl2N2O2S
Molecular Weight445.37 g/mol
Exact Mass444.05
IUPAC NameN-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H18Cl2N2O2S/c23-17-8-11-19(24)20(14-17)25-22(29)26-21(27)16-6-9-18(10-7-16)28-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,25,26,27,29)
InChIKeyNDKPQHJEVVTSTO-UHFFFAOYSA-N
XLogP5.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.74
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-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134570
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956935) is N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is NDKPQHJEVVTSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c23-17-8-11-19(24)20(14-17)25-22(29)26-21(27)16-6-9-18(10-7-16)28-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,25,26,27,29).
What are the key properties of N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 445.37 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).