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

C30H27N3O5S — CID 4954822

IUPAC2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H27N3O5S/c34-28(23-15-17-25(18-16-23)38-21-22-9-3-1-4-10-22)32-33-30(39)31-29(35)26-13-7-8-14-27(26)37-20-19-36-24-11-5-2-6-12-24/h1-18H,19-21H2,(H,32,34)(H2,31,33,35,39)
InChIKeyOEQZPVUVCIZYME-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.67
Rot. Bonds10

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

2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4954822) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4954822
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H27N3O5S/c34-28(23-15-17-25(18-16-23)38-21-22-9-3-1-4-10-22)32-33-30(39)31-29(35)26-13-7-8-14-27(26)37-20-19-36-24-11-5-2-6-12-24/h1-18H,19-21H2,(H,32,34)(H2,31,33,35,39)
InChIKeyOEQZPVUVCIZYME-UHFFFAOYSA-N
XLogP4.67
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N'-[4-(2-methoxyethoxy)benzoyl]-2-phenylmethoxybenzohydrazide
CID 17353669
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
CID 4954593
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N'-(4-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4938160
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 4954822) is 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is OEQZPVUVCIZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-28(23-15-17-25(18-16-23)38-21-22-9-3-1-4-10-22)32-33-30(39)31-29(35)26-13-7-8-14-27(26)37-20-19-36-24-11-5-2-6-12-24/h1-18H,19-21H2,(H,32,34)(H2,31,33,35,39).
What are the key properties of 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 541.63 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4954822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).