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

C26H28N2O3S — CID 4956992

IUPACN-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)COc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)18-31-24-14-10-22(11-15-24)27-26(32)28-25(29)21-8-12-23(13-9-21)30-17-16-20-6-4-3-5-7-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,32)
InChIKeyAXWNWDWIKCWTOW-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.47
Rot. Bonds9

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

N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956992) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4956992
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)COc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)18-31-24-14-10-22(11-15-24)27-26(32)28-25(29)21-8-12-23(13-9-21)30-17-16-20-6-4-3-5-7-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,32)
InChIKeyAXWNWDWIKCWTOW-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-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956992) is N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CC(C)COc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is AXWNWDWIKCWTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19(2)18-31-24-14-10-22(11-15-24)27-26(32)28-25(29)21-8-12-23(13-9-21)30-17-16-20-6-4-3-5-7-20/h3-15,19H,16-18H2,1-2H3,(H2,27,28,29,32).
What are the key properties of N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[4-(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-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).