4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C25H26N2O2S — CID 4956835

IUPAC4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C25H26N2O2S/c1-17-15-18(2)23(19(3)16-17)26-25(30)27-24(28)21-9-11-22(12-10-21)29-14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H2,26,27,28,30)
InChIKeyWLFFRWFUMDDWEL-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.36
Rot. Bonds6

About 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 4956835) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID4956835
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C25H26N2O2S/c1-17-15-18(2)23(19(3)16-17)26-25(30)27-24(28)21-9-11-22(12-10-21)29-14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H2,26,27,28,30)
InChIKeyWLFFRWFUMDDWEL-UHFFFAOYSA-N
XLogP5.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.36
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-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 4956835) is 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)c1.
What is the InChIKey of 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is WLFFRWFUMDDWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-17-15-18(2)23(19(3)16-17)26-25(30)27-24(28)21-9-11-22(12-10-21)29-14-13-20-7-5-4-6-8-20/h4-12,15-16H,13-14H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4956835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).