N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

C24H24N2O2S — CID 17134568

IUPACN-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C24H24N2O2S/c1-26(18-20-11-6-3-7-12-20)24(29)25-23(27)21-13-8-14-22(17-21)28-16-15-19-9-4-2-5-10-19/h2-14,17H,15-16,18H2,1H3,(H,25,27,29)
InChIKeyWYGLXWYHXLPCRN-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.45
Rot. Bonds7

About N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134568) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134568
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC NameN-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C24H24N2O2S/c1-26(18-20-11-6-3-7-12-20)24(29)25-23(27)21-13-8-14-22(17-21)28-16-15-19-9-4-2-5-10-19/h2-14,17H,15-16,18H2,1H3,(H,25,27,29)
InChIKeyWYGLXWYHXLPCRN-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 54790667
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-(diethylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955234
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134568) is N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is CN(Cc1ccccc1)C(=S)NC(=O)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is WYGLXWYHXLPCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-26(18-20-11-6-3-7-12-20)24(29)25-23(27)21-13-8-14-22(17-21)28-16-15-19-9-4-2-5-10-19/h2-14,17H,15-16,18H2,1H3,(H,25,27,29).
What are the key properties of N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 404.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).