2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide

C26H28N2O3S — CID 17067134

IUPAC2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)18-31-24-11-7-6-10-23(24)25(29)28-26(32)27-21-12-14-22(15-13-21)30-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,32)
InChIKeyXCARNMWXXFNXIW-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.47
Rot. Bonds9

About 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide

2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17067134) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17067134
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)18-31-24-11-7-6-10-23(24)25(29)28-26(32)27-21-12-14-22(15-13-21)30-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,32)
InChIKeyXCARNMWXXFNXIW-UHFFFAOYSA-N
XLogP5.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
2-(3-methylbutoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067004
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17218473
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (CID 17067134) is 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is CC(C)COc1ccccc1C(=O)NC(=S)Nc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is XCARNMWXXFNXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19(2)18-31-24-11-7-6-10-23(24)25(29)28-26(32)27-21-12-14-22(15-13-21)30-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 448.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17067134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).