1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea

C23H23N3O3S — CID 8619023

IUPAC1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-17-11-13-18(14-12-17)24-23(30)26-25-22(27)20-9-5-6-10-21(20)29-16-15-28-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30)
InChIKeyZJTGNJDBJUHOCT-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.08
Rot. Bonds7

About 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea

1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea (PubChem CID 8619023) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea
PubChem CID8619023
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-17-11-13-18(14-12-17)24-23(30)26-25-22(27)20-9-5-6-10-21(20)29-16-15-28-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30)
InChIKeyZJTGNJDBJUHOCT-UHFFFAOYSA-N
XLogP4.08
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.08
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

N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
2-methyl-N'-[2-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4954440
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4954512
N-(4-ethoxyphenyl)-2-(2-phenoxyethoxy)benzamide
CID 4954273
2-(2-phenoxyethoxy)-N-(4-propoxyphenyl)benzamide
CID 4954419
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea (CID 8619023) is 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea?
The InChIKey is ZJTGNJDBJUHOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-17-11-13-18(14-12-17)24-23(30)26-25-22(27)20-9-5-6-10-21(20)29-16-15-28-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30).
What are the key properties of 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea?
1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea has a molecular weight of 421.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 8619023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).