3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide

C25H26N2O5S — CID 17067082

IUPAC3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(OCCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O5S/c1-29-21-15-18(16-22(30-2)23(21)31-3)24(28)27-25(33)26-19-9-11-20(12-10-19)32-14-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H2,26,27,28,33)
InChIKeyGQQQUKLBRQFXOZ-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.46
Rot. Bonds9

About 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17067082) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17067082
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(OCCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N2O5S/c1-29-21-15-18(16-22(30-2)23(21)31-3)24(28)27-25(33)26-19-9-11-20(12-10-19)32-14-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H2,26,27,28,33)
InChIKeyGQQQUKLBRQFXOZ-UHFFFAOYSA-N
XLogP4.46
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
methyl 3-[[4-(3-phenylpropoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175711
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (CID 17067082) is 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(OCCc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is GQQQUKLBRQFXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-29-21-15-18(16-22(30-2)23(21)31-3)24(28)27-25(33)26-19-9-11-20(12-10-19)32-14-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H2,26,27,28,33).
What are the key properties of 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 466.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17067082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).