4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide

C25H34N2O4S — CID 54777257

IUPAC4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OCCC)c(OC)c2)cc1
InChIInChI=1S/C25H34N2O4S/c1-4-6-7-8-16-30-21-12-10-20(11-13-21)24(28)27-25(32)26-18-19-9-14-22(31-15-5-2)23(17-19)29-3/h9-14,17H,4-8,15-16,18H2,1-3H3,(H2,26,27,28,32)
InChIKeyGAEMXMAQPIRBFD-UHFFFAOYSA-N
MW458.62 g/mol
LogP5.25
Rot. Bonds13

About 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide

4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 54777257) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
PubChem CID54777257
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OCCC)c(OC)c2)cc1
InChIInChI=1S/C25H34N2O4S/c1-4-6-7-8-16-30-21-12-10-20(11-13-21)24(28)27-25(32)26-18-19-9-14-22(31-15-5-2)23(17-19)29-3/h9-14,17H,4-8,15-16,18H2,1-3H3,(H2,26,27,28,32)
InChIKeyGAEMXMAQPIRBFD-UHFFFAOYSA-N
XLogP5.25
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
CID 54777175
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide (CID 54777257) is 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OCCC)c(OC)c2)cc1.
What is the InChIKey of 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is GAEMXMAQPIRBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-4-6-7-8-16-30-21-12-10-20(11-13-21)24(28)27-25(32)26-18-19-9-14-22(31-15-5-2)23(17-19)29-3/h9-14,17H,4-8,15-16,18H2,1-3H3,(H2,26,27,28,32).
What are the key properties of 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide?
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 458.62 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 54777257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).