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

C26H28N2O2S — CID 17177779

IUPACN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O2S/c1-19(2)21-10-12-22(13-11-21)25(29)28-26(31)27-23-14-16-24(17-15-23)30-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H2,27,28,29,31)
InChIKeyVGTVWDPWWZYSOK-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.95
Rot. Bonds8

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

N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17177779) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17177779
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O2S/c1-19(2)21-10-12-22(13-11-21)25(29)28-26(31)27-23-14-16-24(17-15-23)30-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H2,27,28,29,31)
InChIKeyVGTVWDPWWZYSOK-UHFFFAOYSA-N
XLogP5.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-yloxybenzamide
CID 17130341
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
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175711
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17177779) is N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is VGTVWDPWWZYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-19(2)21-10-12-22(13-11-21)25(29)28-26(31)27-23-14-16-24(17-15-23)30-18-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H2,27,28,29,31).
What are the key properties of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 432.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17177779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).