N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide

C23H29N3O3S — CID 4959020

IUPACN-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-2-3-4-5-9-16-21(27)24-23(30)26-25-22(28)17-29-20-15-11-10-14-19(20)18-12-7-6-8-13-18/h6-8,10-15H,2-5,9,16-17H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyZOKFGUFTGSUXFP-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.11
Rot. Bonds10

About N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide

N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide (PubChem CID 4959020) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
PubChem CID4959020
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-2-3-4-5-9-16-21(27)24-23(30)26-25-22(28)17-29-20-15-11-10-14-19(20)18-12-7-6-8-13-18/h6-8,10-15H,2-5,9,16-17H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyZOKFGUFTGSUXFP-UHFFFAOYSA-N
XLogP4.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954149
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
2-(2-methylphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 26164254
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509710
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
N'-[2-(2-methoxyphenoxy)acetyl]tetradecanehydrazide
CID 54792289
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959024

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide?
The IUPAC name of N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide (CID 4959020) is N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide.
What is the SMILES notation for N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide?
The canonical SMILES for N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide?
The InChIKey is ZOKFGUFTGSUXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-3-4-5-9-16-21(27)24-23(30)26-25-22(28)17-29-20-15-11-10-14-19(20)18-12-7-6-8-13-18/h6-8,10-15H,2-5,9,16-17H2,1H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide?
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide has a molecular weight of 427.57 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide is sourced from PubChem (CID 4959020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).