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

C26H26N4O5S — CID 4954751

IUPAC2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C26H26N4O5S/c1-2-23(31)27-19-14-12-18(13-15-19)24(32)29-30-26(36)28-25(33)21-10-6-7-11-22(21)35-17-16-34-20-8-4-3-5-9-20/h3-15H,2,16-17H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,36)
InChIKeyDDIMPAKFCRXHOB-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.44
Rot. Bonds9

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

2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4954751) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4954751
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C26H26N4O5S/c1-2-23(31)27-19-14-12-18(13-15-19)24(32)29-30-26(36)28-25(33)21-10-6-7-11-22(21)35-17-16-34-20-8-4-3-5-9-20/h3-15H,2,16-17H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,36)
InChIKeyDDIMPAKFCRXHOB-UHFFFAOYSA-N
XLogP3.44
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.44
H-Bond Donors ≤ 54
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
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[4-[[[2-(2-ethoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 17122839
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17141015
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17123195
1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea
CID 8619023
2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4954512
N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4943982

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 4954751) is 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is DDIMPAKFCRXHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-2-23(31)27-19-14-12-18(13-15-19)24(32)29-30-26(36)28-25(33)21-10-6-7-11-22(21)35-17-16-34-20-8-4-3-5-9-20/h3-15H,2,16-17H2,1H3,(H,27,31)(H,29,32)(H2,28,30,33,36).
What are the key properties of 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide?
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 506.58 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4954751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).