1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea

C19H20FN3O3S — CID 9468701

IUPAC1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea
SMILESCCOc1ccc(C(=O)CCC(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C19H20FN3O3S/c1-2-26-14-9-7-13(8-10-14)17(24)11-12-18(25)22-23-19(27)21-16-6-4-3-5-15(16)20/h3-10H,2,11-12H2,1H3,(H,22,25)(H2,21,23,27)
InChIKeyVEJJQANGHPGKHU-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.21
Rot. Bonds7

About 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea

1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9468701) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea
PubChem CID9468701
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea
SMILESCCOc1ccc(C(=O)CCC(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C19H20FN3O3S/c1-2-26-14-9-7-13(8-10-14)17(24)11-12-18(25)22-23-19(27)21-16-6-4-3-5-15(16)20/h3-10H,2,11-12H2,1H3,(H,22,25)(H2,21,23,27)
InChIKeyVEJJQANGHPGKHU-UHFFFAOYSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
CID 9468541
N-(2-fluorophenyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9413945
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4-oxobutanamide
CID 880605
4-(4-ethoxyphenyl)-N-naphthalen-1-yl-4-oxobutanamide
CID 880449
2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
CID 34752830
4-(4-ethoxyphenyl)-4-oxo-N'-phenylbutanehydrazide
CID 78774846
1-N-(4-ethoxyphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049866
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-(4-ethoxyphenyl)-4-oxobutanehydrazide
CID 4816885
N-(3-acetamido-2-methylphenyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 134019287
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
N-cyclopropyl-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]benzamide
CID 34279951

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea (CID 9468701) is 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea is CCOc1ccc(C(=O)CCC(=O)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is VEJJQANGHPGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-2-26-14-9-7-13(8-10-14)17(24)11-12-18(25)22-23-19(27)21-16-6-4-3-5-15(16)20/h3-10H,2,11-12H2,1H3,(H,22,25)(H2,21,23,27).
What are the key properties of 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea?
1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 389.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).