2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

C29H25N3O4S — CID 4954741

IUPAC2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25N3O4S/c33-27(23-17-15-22(16-18-23)21-9-3-1-4-10-21)31-32-29(37)30-28(34)25-13-7-8-14-26(25)36-20-19-35-24-11-5-2-6-12-24/h1-18H,19-20H2,(H,31,33)(H2,30,32,34,37)
InChIKeyQSSGNAZYANAQIP-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.76
Rot. Bonds8

About 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide

2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4954741) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID4954741
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25N3O4S/c33-27(23-17-15-22(16-18-23)21-9-3-1-4-10-21)31-32-29(37)30-28(34)25-13-7-8-14-26(25)36-20-19-35-24-11-5-2-6-12-24/h1-18H,19-20H2,(H,31,33)(H2,30,32,34,37)
InChIKeyQSSGNAZYANAQIP-UHFFFAOYSA-N
XLogP4.76
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.76
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

2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17141015
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
CID 4954593

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide (CID 4954741) is 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is QSSGNAZYANAQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c33-27(23-17-15-22(16-18-23)21-9-3-1-4-10-21)31-32-29(37)30-28(34)25-13-7-8-14-26(25)36-20-19-35-24-11-5-2-6-12-24/h1-18H,19-20H2,(H,31,33)(H2,30,32,34,37).
What are the key properties of 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide?
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4954741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).