1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea

C23H23N3O2S — CID 8616375

IUPAC1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O2S/c1-2-17-10-14-20(15-11-17)24-23(29)26-25-22(27)19-12-8-18(9-13-19)16-28-21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27)(H2,24,26,29)
InChIKeyPBJVETRCFDJGMQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.46
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea

1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea (PubChem CID 8616375) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
PubChem CID8616375
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O2S/c1-2-17-10-14-20(15-11-17)24-23(29)26-25-22(27)19-12-8-18(9-13-19)16-28-21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27)(H2,24,26,29)
InChIKeyPBJVETRCFDJGMQ-UHFFFAOYSA-N
XLogP4.46
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-4-(phenoxymethyl)benzamide
CID 2195613
1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea
CID 8654610
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-[4-(phenoxymethyl)phenyl]benzamide
CID 141092226
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea (CID 8616375) is 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea is CCc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea?
The InChIKey is PBJVETRCFDJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-2-17-10-14-20(15-11-17)24-23(29)26-25-22(27)19-12-8-18(9-13-19)16-28-21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27)(H2,24,26,29).
What are the key properties of 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea?
1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea has a molecular weight of 405.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 8616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).