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

C26H28N2O3S — CID 17074414

IUPACN-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)18-31-24-11-7-6-10-23(24)27-26(32)28-25(29)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)
InChIKeyXGBSLAVOCLXKIJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.47
Rot. Bonds9

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

N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17074414) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17074414
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)18-31-24-11-7-6-10-23(24)27-26(32)28-25(29)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)
InChIKeyXGBSLAVOCLXKIJ-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
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17074414) is N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CC(C)COc1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is XGBSLAVOCLXKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19(2)18-31-24-11-7-6-10-23(24)27-26(32)28-25(29)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 N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)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 N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17074414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).