N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

C22H18Cl2N2O2S — CID 17134570

IUPACN-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C22H18Cl2N2O2S/c23-17-9-10-20(19(24)14-17)25-22(29)26-21(27)16-7-4-8-18(13-16)28-12-11-15-5-2-1-3-6-15/h1-10,13-14H,11-12H2,(H2,25,26,27,29)
InChIKeyYOSMLRITVQFKDW-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.74
Rot. Bonds6

About N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134570) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134570
Molecular FormulaC22H18Cl2N2O2S
Molecular Weight445.37 g/mol
Exact Mass444.05
IUPAC NameN-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C22H18Cl2N2O2S/c23-17-9-10-20(19(24)14-17)25-22(29)26-21(27)16-7-4-8-18(13-16)28-12-11-15-5-2-1-3-6-15/h1-10,13-14H,11-12H2,(H2,25,26,27,29)
InChIKeyYOSMLRITVQFKDW-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-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134570) is N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is YOSMLRITVQFKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c23-17-9-10-20(19(24)14-17)25-22(29)26-21(27)16-7-4-8-18(13-16)28-12-11-15-5-2-1-3-6-15/h1-10,13-14H,11-12H2,(H2,25,26,27,29).
What are the key properties of N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(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-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).