4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

C25H32N2O3S — CID 17122621

IUPAC4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1cccc(NC(=S)NC(=O)c2ccc(OCCCCCCC)cc2)c1
InChIInChI=1S/C25H32N2O3S/c1-4-5-6-7-8-16-29-22-14-12-20(13-15-22)24(28)27-25(31)26-21-10-9-11-23(17-21)30-18-19(2)3/h9-15,17H,2,4-8,16,18H2,1,3H3,(H2,26,27,28,31)
InChIKeyWMIJXJRCGDDNCI-UHFFFAOYSA-N
MW440.61 g/mol
LogP6.12
Rot. Bonds12

About 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17122621) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID17122621
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1cccc(NC(=S)NC(=O)c2ccc(OCCCCCCC)cc2)c1
InChIInChI=1S/C25H32N2O3S/c1-4-5-6-7-8-16-29-22-14-12-20(13-15-22)24(28)27-25(31)26-21-10-9-11-23(17-21)30-18-19(2)3/h9-15,17H,2,4-8,16,18H2,1,3H3,(H2,26,27,28,31)
InChIKeyWMIJXJRCGDDNCI-UHFFFAOYSA-N
XLogP6.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-(3-hexoxyphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123828
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17122622
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17113361

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 17122621) is 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1cccc(NC(=S)NC(=O)c2ccc(OCCCCCCC)cc2)c1.
What is the InChIKey of 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is WMIJXJRCGDDNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-4-5-6-7-8-16-29-22-14-12-20(13-15-22)24(28)27-25(31)26-21-10-9-11-23(17-21)30-18-19(2)3/h9-15,17H,2,4-8,16,18H2,1,3H3,(H2,26,27,28,31).
What are the key properties of 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 440.61 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17122621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).