N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C26H28N2O3S — CID 17130341

IUPACN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)31-24-14-10-21(11-15-24)25(29)28-26(32)27-22-12-16-23(17-13-22)30-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H2,27,28,29,32)
InChIKeyLMDWZOFYGRZALF-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.61
Rot. Bonds9

About N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17130341) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17130341
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-19(2)31-24-14-10-21(11-15-24)25(29)28-26(32)27-22-12-16-23(17-13-22)30-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H2,27,28,29,32)
InChIKeyLMDWZOFYGRZALF-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175711
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17130341) is N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is LMDWZOFYGRZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19(2)31-24-14-10-21(11-15-24)25(29)28-26(32)27-22-12-16-23(17-13-22)30-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H2,27,28,29,32).
What are the key properties of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 448.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17130341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).