1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea

C22H26FN3O2S — CID 9469515

IUPAC1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea
SMILESCCCCCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O2S/c1-2-3-4-5-16-6-8-17(9-7-16)20(27)14-15-21(28)25-26-22(29)24-19-12-10-18(23)11-13-19/h6-13H,2-5,14-15H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyWBTHVYYMPMKEOA-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.54
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea

1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea (PubChem CID 9469515) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea
PubChem CID9469515
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea
SMILESCCCCCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O2S/c1-2-3-4-5-16-6-8-17(9-7-16)20(27)14-15-21(28)25-26-22(29)24-19-12-10-18(23)11-13-19/h6-13H,2-5,14-15H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyWBTHVYYMPMKEOA-UHFFFAOYSA-N
XLogP4.54
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-3-phenylthiourea
CID 18291304
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469366
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)-4-oxobutanamide
CID 51186783
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
N-[(4-fluorophenyl)methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 9393708
4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
N-(4-heptylphenyl)heptanamide
CID 101077737
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea (CID 9469515) is 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea is CCCCCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea?
The InChIKey is WBTHVYYMPMKEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-2-3-4-5-16-6-8-17(9-7-16)20(27)14-15-21(28)25-26-22(29)24-19-12-10-18(23)11-13-19/h6-13H,2-5,14-15H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea has a molecular weight of 415.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea is sourced from PubChem (CID 9469515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).