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

C24H24N2O2S — CID 4956820

IUPACN-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C24H24N2O2S/c1-17-8-13-22(18(2)16-17)25-24(29)26-23(27)20-9-11-21(12-10-20)28-15-14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H2,25,26,27,29)
InChIKeyYNAYRZSQPWSVNK-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.05
Rot. Bonds6

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

N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956820) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4956820
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC NameN-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C24H24N2O2S/c1-17-8-13-22(18(2)16-17)25-24(29)26-23(27)20-9-11-21(12-10-20)28-15-14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H2,25,26,27,29)
InChIKeyYNAYRZSQPWSVNK-UHFFFAOYSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.05
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

4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
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-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956820) is N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is YNAYRZSQPWSVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-17-8-13-22(18(2)16-17)25-24(29)26-23(27)20-9-11-21(12-10-20)28-15-14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H2,25,26,27,29).
What are the key properties of N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 404.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).