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

C29H34N2O3S — CID 17067139

IUPAC4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-2-3-4-5-9-21-33-26-16-12-24(13-17-26)28(32)31-29(35)30-25-14-18-27(19-15-25)34-22-20-23-10-7-6-8-11-23/h6-8,10-19H,2-5,9,20-22H2,1H3,(H2,30,31,32,35)
InChIKeyZTGZCUUTMDLPEG-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.78
Rot. Bonds13

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

4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17067139) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17067139
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-2-3-4-5-9-21-33-26-16-12-24(13-17-26)28(32)31-29(35)30-25-14-18-27(19-15-25)34-22-20-23-10-7-6-8-11-23/h6-8,10-19H,2-5,9,20-22H2,1H3,(H2,30,31,32,35)
InChIKeyZTGZCUUTMDLPEG-UHFFFAOYSA-N
XLogP6.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.78
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-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (CID 17067139) is 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ZTGZCUUTMDLPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-2-3-4-5-9-21-33-26-16-12-24(13-17-26)28(32)31-29(35)30-25-14-18-27(19-15-25)34-22-20-23-10-7-6-8-11-23/h6-8,10-19H,2-5,9,20-22H2,1H3,(H2,30,31,32,35).
What are the key properties of 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 490.67 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17067139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).