2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C27H29N3O4S — CID 4947291

IUPAC2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-2-3-11-18-33-24-17-10-8-15-22(24)26(32)28-27(35)30-29-25(31)19-34-23-16-9-7-14-21(23)20-12-5-4-6-13-20/h4-10,12-17H,2-3,11,18-19H2,1H3,(H,29,31)(H2,28,30,32,35)
InChIKeyWHFONRAYUXAFSU-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.64
Rot. Bonds10

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

2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4947291) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4947291
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-2-3-11-18-33-24-17-10-8-15-22(24)26(32)28-27(35)30-29-25(31)19-34-23-16-9-7-14-21(23)20-12-5-4-6-13-20/h4-10,12-17H,2-3,11,18-19H2,1H3,(H,29,31)(H2,28,30,32,35)
InChIKeyWHFONRAYUXAFSU-UHFFFAOYSA-N
XLogP4.64
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509710
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752

Frequently Asked Questions

What is the IUPAC name of 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4947291) is 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is CCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is WHFONRAYUXAFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-3-11-18-33-24-17-10-8-15-22(24)26(32)28-27(35)30-29-25(31)19-34-23-16-9-7-14-21(23)20-12-5-4-6-13-20/h4-10,12-17H,2-3,11,18-19H2,1H3,(H,29,31)(H2,28,30,32,35).
What are the key properties of 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4947291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).