4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

C24H31N3O3S — CID 17188635

IUPAC4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-5-6-7-8-16-30-21-14-12-18(13-15-21)23(29)27-24(31)26-20-11-9-10-19(17-20)25-22(28)4-2/h9-15,17H,3-8,16H2,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyGCUFCCNXCAKKRN-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.51
Rot. Bonds11

About 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17188635) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17188635
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-5-6-7-8-16-30-21-14-12-18(13-15-21)23(29)27-24(31)26-20-11-9-10-19(17-20)25-22(28)4-2/h9-15,17H,3-8,16H2,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyGCUFCCNXCAKKRN-UHFFFAOYSA-N
XLogP5.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.51
H-Bond Donors ≤ 53
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

4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 17188635) is 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2)cc1.
What is the InChIKey of 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is GCUFCCNXCAKKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-5-6-7-8-16-30-21-14-12-18(13-15-21)23(29)27-24(31)26-20-11-9-10-19(17-20)25-22(28)4-2/h9-15,17H,3-8,16H2,1-2H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17188635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).